Search

Suppressing phonon thermal conductance is one of the most important ways to improve the thermoelectric efficiency. In the present work, we theoretically analyze the phonon transport properties in the intermediately coupled molecular junction. We show that the twist angle can serve as an independent degree of freedom to manipulate phonon interference and then more precisely regulate the thermal conductance of molecular junctions. Moreover, the phonon mode-resolved calculation indicates that the conduction of in-plane phonon modes is strongly blocked, and only the out-of-plane phonon modes can be transported through the molecular junction. This makes it possible to further suppress the phonon thermal conductance with the twist angle and then significantly improve the thermoelectric figure-of-merit of intermediately coupled molecular junctions. This result suggests a more convenient way to manipulate heat transport, which has potential applications in phononic and thermoelectric molecular devices.

Two-dimensional (2D) porous coordination polymers (PCPs) are a kind of porous crystalline material formed from metal nodes and organic ligands through coordination bonds. PCPs exhibit unique features such as flexible structures, abundant accessible active sites, and high surface areas. The greatest challenge in the commercialization of 2D PCPs and their nano-composites is achieving a controllable and facile synthesis of 2D PCPs with low cost and high quality. Recently, significant progress has been made in the structural and morphological regulation of 2D PCPs. It is still of considerable significance to further explore the synthetic mechanism and unique properties of 2D PCPs and their nano-composites. In this review, recent research progress in the synthesis of 2D PCP materials and their applications is summarized. Firstly, the development process of 2D PCPs is briefly introduced, and then the synthesis strategy of 2D PCPs and their nano-composites is discussed. Subsequently, the potential applications of 2D PCPs and their nano-composites in electro-catalysis and electronic transport are introduced. Finally, the challenges and prospects for the synthesis and applications of 2D PCPs and their nano-composites are addressed for future developments.

Pure spin current is expected to be utilized for designing energy-saving devices. Using first-principles calculations in combination with a non-equilibrium Green's function method, the spin-dependent thermoelectric transport properties of metallocene dimer-based molecular junctions are investigated. The results show that spin-polarized currents can be achieved when a temperature difference is applied in molecular structures. It is found that the spin-polarized transport properties are different when transition metals in the dimers are different. It is interesting that a negative differential thermoelectric resistance and a perfect spin filtering effect can be found in chromocene dimer-based and manganocene dimer-based molecular junctions. Moreover, one key finding is that a pure spin current can be obtained in a cobaltocene dimer-based molecular junction, in which the spin-dependent Seebeck coefficient is larger than the charge Seebeck coefficient. These interesting results indicate that metallocene dimer-based molecular junctions have potential applications in future thermal spintronic and spin thermoelectric devices.

We investigated the diffusion properties of metal atoms in van der Waals layered materials using first-principles calculations combined with group theory analysis. We found that there is an abnormal diffusion behavior of Cu in MoS2, which originated from the competition of the electronic and strain energies. Although the atom diffusing in bulk MoS2 constantly changes the symmetry of the system with reduced electronic energy due to p–d coupling between occupied Cu d and unoccupied anion p states, the strain energy is dominant. As a result, the energy barrier of metal atoms is mainly determined by their size, making the diffusion rate of Cu faster than those of other metal atoms. Nevertheless, in the monolayer MoS2, the strain energy is negligible and the electronic coupling is significant, so that the strong d–d coupling between occupied Cu d and unoccupied cation d states leads to the highest diffusion barrier of Cu atoms.

Porous carbons have long been used in the field of Li-ion batteries (LIB); the disorder of the pore alignment, however, limits the performance. Here, we theoretically design more than 120 carbon foams (CFs), in which ordered one-dimensional nanopores are surrounded by interconnected graphene nanoribbons (GNRs). First-principles calculations demonstrate that these CFs exhibit good stabilities and pore-size dependent electronic properties, which are related to the size-dependent band gaps of GNRs. This gives clues for designing metallic CF networks, which provide a high electronic conductivity for anodes. Further using these CFs as anode materials of LIBs, it is found that 6612Z_SIVI combined with the metallicity, a high rate capacity could be expected. Our results reveal the potential applications of CFs in LIBs with high performances, as well as in electronic devices due to the excellent electronic properties.

Dopability in semiconductors plays a crucial role in device performance. Using the first-principles density-functional theory calculations, we investigate systematically the doping properties of layered MX2 (M = Mo, W; X = S, Te) by replacing M or X with the groups III, V and VII elements. It is found that the defect BM is hard to form in MX2 due to the large formation energy originating from the crystal distortion, while AlM is easy to realize compared to the former. In MoS2, WS2 and MoTe2, Al is the most desirable p-type dopant under anion-rich conditions among the group III components. With respect to the doping of the group V elements, it is found that the substitutions on the cation sites have deeper defect levels than those on the anion sites. AsTe and SbTe in MoTe2 and WTe2 are trend to form shallow acceptors under cation-rich conditions, indicating high hole-concentrations for p-type doping, whereas SbS in MoS2 and PTe in WTe2 are shown to be good p-type candidates under cation-rich conditions. In despite of that the substitutions of group VII on X site have low formation energies, the transition energies are too high to achieve n-type MoS2 and WS2. Nevertheless, for MoTe2, the substitutions with the group VII elements on the anion sites are suitable for n-type doping on account of the shallow donor levels and low formation energies under Mo-rich condition. As to WTe2, F is the only potential donor due to the shallow transition energy of FTe. Our findings of filtering out unfavorable and identifying favorable dopants in MX2 are very valuable for experimental implementations.

Penta-hexa-graphene (PHG) is the name given to a novel puckered monolayer of carbon atoms tightly packed into an inerratic mixing pentagonal and hexagonal network. Theoretically, it exhibits excellent electronic properties and can be rolled into penta-hexa-graphene nanotubes (PHGNTs). By using first-principles combined with density functional theory, the PHGNTs with two types of chirality and different diameters were studied. Studies show that not only the nanotubes have intrinsic magnetic properties, but also the magnetic ground state changes with the tube diameter. Interestingly, the nanotubes exhibit semiconducting properties that do not vary with chirality in the antiferromagnetic (AFM) state. And in the ferromagnetic (FM) state, the materials realize the transitions from metal to spin gapless semiconductors (SGS), and to semiconductor with the change of tube diameter. Furthermore, first-principles calculation shows that PHGNTs exhibit diverse electronic properties when the external electrical field is applied, ranging not only from semiconductor to SGS and to metal, but also from semiconductor to half-metal and to metal. Our simulations have an impact on their possible applications in spintronic devices.

Doping, which is the intentional introduction of impurities into a material, can improve the metal-semiconductor interface by reducing Schottky barrier width. Here, we present high-quality two-dimensional SnS2 nanosheets with well-controlled Sb doping concentration via direct vapor growth approach and following micromechanical cleavage process. X-ray photoelectron spectroscopy (XPS) measurement demonstrates that Sb contents of the doped samples are approximately 0.22%, 0.34% and 1.21%, respectively, and doping induces the upward shift of the Fermi level with respect to the pristine SnS2. Transmission electron microscopy (TEM) characterization exhibits that Sb-doped SnS2 nanosheets have a high-quality hexagonal symmetry structure and Sb element is uniformly distributed in the nanosheets. The phototransistors based on the Sb-doped SnS2 monolayers show n-type behavior with high mobility which is one order of magnitude higher than that of pristine SnS2 phototransistors. The photoresponsivity and external quantum efficiency (EQE) of Sb-SnS2 monolayers phototransistors are approximately three orders of magnitude higher than that of pristine SnS2 phototransistor. The results suggest that the method of reducing Shottky barrier width to achieve high mobility and photoresponsivity is effective, and Sb-doped SnS2 monolayer has significant potential in future nanoelectronic and optoelectronic applications.

Lifting the valley degeneracy of monolayer transition-metal dichalcogenides (TMDs) can substantially break the balance of carriers in the $K$ and ${K}^{\mathrm{\ensuremath{'}}}$ valleys. This opens a promising way to utilize magnetic materials to break time-reversal symmetry to achieve valley splitting. In the work presented in this paper, we find that the magnitude of the valley splitting in TMD-based van der Waals (vdW) heterostructures is correlated with the strength of the magnetic proximity effect, which is positively related to the interlayer charge transfer and Coulomb interaction. As a result, for the same stacking, large valley splittings can be obtained only when the vdW heterostructure has a type-III, instead of a type-I or type-II, band alignment. We demonstrate this finding in $\mathrm{TMD}/\mathrm{Ni}{Y}_{2}$ ($Y=\mathrm{Cl},\mathrm{Br},\mathrm{I}$) vdW heterostructures in detail based on first-principles calculations, and predict several heterostructures with large valley splittings. This discovery can help to distinguish whether a magnetic material can enable TMDs to produce large valley splittings, and guide experiments for technological applications.

Ferroelectric ultrathin film with stable out-of-plane spontaneous polarization is important for the miniaturization of electronic devices. The macroscopic spontaneous polarization and photoelectricity for SiSn monolayer have been investigated in terms of first principles calculation. The results show that a considerable out-of-plane spontaneous polarization with appropriate switching barriers and high carrier mobilities present in monolayer SiSn, and the applied strain can not only effectively enhance spontaneous polarization, but also improve the near-infrared absorption. These results reveal monolayer SiSn is a promising candidate material of ferroelectric ultrathin film and a superior photoelectricity film.

Twisted bilayer and multilayer two-dimensional materials linked by van der Waals interactions exhibit various unique physical properties. The phonon properties of such systems are of great importance, but have not been explored in detail. In this work, we use a hybrid neural-network potential to systematically investigate the evolution of the phonon structure of twisted multilayer graphene under out-of-plane strain. With increasing out-of-plane strain, the evolution of the phonon structure of the moire superlattice exhibits different behavior from that of AA and AB stacked multilayer graphene. Meanwhile, with twisting of the interlayer, a higher Gruneisen parameter and a lower phonon group velocity can be obtained. A possible method is revealed by which phonon anharmonic scattering in stacked multilayer graphene could be enhanced by varying the twist angle in combination with out-of-plane strain. Our work shows that the application of out-of-plane strain can serve as an effective way to amplify the effect of twist angle on phonon structures of twisted multilayer two-dimensional systems, with potential application to thermoelectric and thermal logical devices.

This work investigates the effect of nitrogen and hydrogen (N/H) co-doping on the performance of ZnO thin-film transistors (TFTs). Optimum N/H co-doped ZnO TFTs showed high field-effect mobility (25.5 cm2 Vs−1) and Ion/Ioff (107) and low sub-threshold slope (0.25 V/dec.) and threshold voltage (1.2 V). X-ray photo-electron spectroscopy (XPS) and low-frequency noise analysis suggest that the observed improved electrical performance may be attributed to the reduction of the defect concentration and the average interface trap density due to the occupation of the NO–H complex on the oxygen vacancy and Zn interstitials. Moreover, density functional theory calculation and XPS band structure results demonstrate that the N/H co-doped ZnO film slightly changed the valence band maximum energy offset, indicating that the N/H co-doping controlled the carrier concentration of the ZnO film due to the formation of neutral complex N–H states. The enhanced electrical performance of the N/H co-doped ZnO TFT shows significant potential for the use of low-cost thin film electronic applications.

Vertical heterostructures of two-dimensional materials have recently emerged as a promising application in designing novel electronic and optoelectronic devices. By using first principles methods, we investigated the electronic and optical properties of two heterostructures, graphene/InAs and MoS2/InAs. The results reveal that the interfacial structure, coupling, and transfer charges are crucial to enhance the electronic properties and optical adsorption of heterostructures. We found obvious electron–hole pair separation and an in-built polarized electric field at the interface in graphene/InAs heterostructures. In particular, the strong interface electronic coupling opens a 15 meV band gap in graphene after the adsorption on an InAs slab substrate. Benefiting from the interfacial coupling and transfer charge, the optical properties of graphene/InAs heterostructures are slightly enhanced compared to those of isolated composites of heterostructures. Remarkably, MoS2/InAs heterostructures were found to have a larger redistribution of charge, a smaller interlayer distance, and a stronger interfacial interaction than graphene/InAs heterostructures. The calculated optical absorption of MoS2/InAs heterostructures shows more significant absorption properties in the visible region than that of graphene/InAs heterostructures. The mechanisms to understand these phenomena are suggested.

Thermal transport across graphene/hexagonal boron nitride (h-BN) nanoribbon interface is investigated using nonequilibrium molecular dynamics method. It is found that the heat current runs preferentially from the h-BN to graphene domain, which demonstrates pronounced thermal rectification behavior in this heterostructure. The observed phenomena can be attributed to the resonance effect between out-of-plane phonon modes of the graphene and h-BN domains in the low frequency region. In addition, we demonstrate that the optimum conditions for thermal rectification include low temperature, large temperature bias, short sample length and small interface densities. More interestingly, an unexpected negative differential thermal resistance (NDTR) behavior is also found at graphene/h-BN (CBN) nanoribbon interface with special edge geometry. Phonon spectra analysis reveals that the transverse acoustic wave plays an important role for the heat transfer at such interface.

The cohesive energy, phonon spectrum and quantum molecular-dynamic simulation have been used successively to determine whether the crystalline two-dimensional (2D) metal-benzenehexathiolate (M-BHT) coordination compounds are stable or not. The electronic structures of stable M-BHTs and the corresponding inorganic semiconducting materials have been compared. From the point of view of satisfying stoichiometric ratios and saturation of chemical bonds, we designed possible planar molecular structures and demonstrated that there may be two different 2D M-BHTs, i.e. group II-[Formula: see text] and group IV-[Formula: see text]. However, the cohesive energy calculation indicates that the group IV-[Formula: see text] coordination compound cannot be obtained by thermodynamic equilibrium growth. In contrast, [Formula: see text] and [Formula: see text] from the group II-[Formula: see text] have not only thermodynamic stability, but also dynamic stability due to their phonon spectrum with no imaginary frequency. Moreover, they are still the two most stable ones when the bridge atom S of ligand BHT is replaced by the other chalcogens of O, Se and Te. Further studies indicated that [Formula: see text] and [Formula: see text] both have room temperature dynamic stability and exhibit semiconducting. The exceptional stability and relatively narrow band gap make them advantageous over their inorganic counterparts. Our findings open opportunities to search for new 2D planar conducting coordination compound for organic electronic applications.

We present a systematical study of atomic structures and electronic properties of various dimension tellurium (Te) with broken intrinsical screw symmetry by applying reasonable strain. It is demonstrated that (i) bulk trigonal Te has degenerate Weyl nodes around the H point near the Fermi energy, and this degeneracy will be broken by introducing the selenium (Se) atom through creating the inner unsymmetrical strain, instead of external shear strain. (ii) 2D structures of tetragonal Te (t-Te) and 1T-MoS2-like Te (1T-Te) show direct and indirect band gap, respectively. Under the uniform biaxial compressive (BC) strain, monolayer of t-Te shows the direct-to-indirect band gap transition, while 1T-Te monolayer has a band gap transition firstly from indirect to direct and then from direct to indirect. Their effective masses of hole and electron can be effectively tuned by BC strain. (iii) One-dimensional (1D) structures of single helix, triangular Te and hexagonal Te nanowires display the obvious quantum confinement effect on the band structure and different sensitivity to the effect of uniaxial compressive strain.

Hydrogenation is an efficient approach to tune the electronic, magnetic and chemical properties of single-layer hexagon boron nitride (h-BN). The relative stabilities and electronic properties of hydrogenated and protonated h-BN sheets are studied by means of density functional theory calculations. H and [Formula: see text] show very contrasting behaviors in chemisorption and clustering on h-BN, in which a single H atom prefers to adsorb on the top site of the boron (B) atom, and more H atoms tend to cluster on both sides of the h-BN layers in an alternating manner; while single [Formula: see text] prefers to stay on the nitrogen (N) atom, and protons are more likely to separate from each other on h-BN. The collective [Formula: see text] bonding feature of H-decorated h-BN lattice plays a key role in stabilizing the H clusters on the h-BN sheet. The non-magnetic H clusters with an even number of H atoms ([Formula: see text]) are energetically favored, compared with those with odd [Formula: see text]. Both the binding energy and band gap width vary in an oscillatory way as a function of [Formula: see text].

We investigated the thermoelectric properties of phenalenyl-based molecular devices by using the non-equilibrium Green’s function method combined with density function theory. The results show that the thermoelectric performance of molecular device can be significantly improved by different contact geometries. The ZT value of the device can reach 1.2 at room temperature, which is two orders of magnitude higher than that of graphene. Moreover, the change of the coupling between molecule and electrodes can also enhance the ZT value. The ZT value can be further optimized to 1.4 at 300 K and 5.9 at 100 K owing to the decrease of electronic thermal conductance and almost unchanged power factor.

Vertical heterostructures of two-dimensional (2D) materials are excellent candidates for designing next-generation electronic devices with superior performance. By using both ab initio electronic calculations and quantum transport simulations, we investigated the electronic and transport properties of InAs/graphene heterostructure. The results reveal that electrons and holes accumulate at different layers after the adsorption of InAs layer, forming the built-in electronic field at the interface. The electrostatic potential energy of InAs layer is higher than that of graphene, and it favors more electrons transferring from InAs to graphene layer. Comparing the comment methods by introducing impurity and carriers' injection, rectifying and negative differential resistance behaviors can also be realized by the combined effects of electron-hole distribution, interfacial hybridization, and contact barrier in InAs/graphene heterostructure device. It shows that the rectifying ration gradually increases with bias voltage, and the negative differential resistance effect happens at either positive or at negative bias voltage regions. Electrostatic potential distribution and contact barrier play important roles in determining transport properties. Increasing interfacial hybridization is helpful for transmission enhancement in the weak interlayer interaction van der Waals heterostructure.

Optoelectronic devices based on metal halide perovskites, including solar cells and light-emitting diodes, have attracted tremendous research attention globally in the last decade. Due to their potential to achieve high carrier mobilities, organic-inorganic hybrid perovskite materials can enable high-performance, solution-processed field-effect transistors (FETs) for next-generation, low-cost, flexible electronic circuits and displays. However, the performance of perovskite FETs is hampered predominantly by device instabilities, whose origin remains poorly understood. Here, perovskite single-crystal FETs based on methylammonium lead bromide are studied and device instabilities due to electrochemical reactions at the interface between the perovskite and gold source-drain top contacts are investigated. Despite forming the contacts by a gentle, soft lamination method, evidence is found that even at such "ideal" interfaces, a defective, intermixed layer is formed at the interface upon biasing of the device. Using a bottom-contact, bottom-gate architecture, it is shown that it is possible to minimize such a reaction through a chemical modification of the electrodes, and this enables fabrication of perovskite single-crystal FETs with high mobility of up to ≈15 cm2 V-1 s-1 at 80 K. This work addresses one of the key challenges toward the realization of high-performance solution-processed perovskite FETs.

Water electrolysis via hydrogen evolution reaction (HER) is a promising approach in the production of hydrogen. In spite of its unique physical and chemical properties, there are few reports about black arsenic (b-As) as a catalyst for HER. Our first-principles calculations show that doping could play an important role in affecting the catalytic properties of b-As. Among different dopants studied, the O atom is most likely to be embedded into the b-As lattice. The embedded OAs atoms or clusters could tune the Fermi level, increase the binding strength of hydrogen to an appropriate level and thus significantly improving catalytic performance for HER.

Using density function theory combined with the non-equilibrium Green's function method, the thermoelectric properties of para-Xylene-based molecular devices are investigated. It is found that destructive quantum interference can be triggered in n-type of para-connected para-Xylene-based molecular device and can obviously enhance the thermoelectric performance of the devices. Moreover, bridge atom electrophilic substitution can significantly improve the thermoelectric properties of p-type monolayer molecular device. The ZT value of p-type monolayer molecular device with doped electrodes can be optimized to 2.2 at 300 K and 2.8 at 500 K, and n-type bilayer molecular device can achieve the value of 1.2 at 300 K and 2.0 at 500 K. These results offer the information to design the complete molecular thermoelectric device with p-type and n-type of components and to promote the thermoelectric properties of bilayer molecular junctions by employing destructive quantum interference effects.

By using first-principles calculations combined with the nonequilibrium Green’s function method and phonon Boltzmann transport equation, we systematically investigate the influence of chirality, temperature and size on the thermoelectric properties of monolayer WSe2 nanoribbons. The results show that the armchair WSe2 nanoribbons have much higher ZT values than zigzag WSe2 nanoribbons. The ZT values of armchair WSe2 nanoribbons can reach 1.4 at room temperature, which is about seven times greater than that of zigzag WSe2 nanoribbons. We also find that the ZT values of WSe2 nanoribbons increase first and then decrease with the increase of temperature, and reach a maximum value of 2.14 at temperature of 500 K. It is because the total thermal conductance reaches the minimum value at 500 K. Moreover, the impact of width on the thermoelectric properties in WSe2 nanoribbons is not obvious, the overall trend of ZT value decreases lightly with the increasing temperature. This trend of ZT value originates from the almost constant power factor and growing phonon thermal conductance.

Hybrid metal-organic frameworks have some exotic electronic properties, such as extremely high electron and hole mobilities and nontrivial topological properties. Here, we systematically study the electronic properties of the two-dimensional metal-organic framework semiconductors (MOFSs) (M3S6C6, M = Mg, Ca, Zn, Cd, Ge, and Sn) using the first principles calculations. We find that the metal d band is important in determining the hole transport properties of M3S6C6. The p-d hybridization between the metal d and S-C p bands will delocalize the wavefunction of the band edge states and reduce the effective mass. From group IIA (Mg, Ca) to IVA (Ge, Sn) to IIB (Zn, Cd), as the p-d coupling increases, the hole effective masses dramatically decrease. Additionally, due to the fact that the conduction band minimum of group IIB (Zn, Cd) MOFSs is mainly dominated by the delocalized M s state, they also have the very small electron effective mass. Therefore, the 2D group IIB (Zn, Cd) MOFSs have excellent hole and electron effective masses, which are comparable with the conventional semiconductors and even better than the popular 2D materials WS2 and MoS2. This result suggests that Zn3S6C6 and Cd3S6C6 MOFSs could be the promising 2D semiconductors for the electronic applications.

Ab initio calculations show that the bandgap of MoS2-WSe2 heterostructures can be significantly tuned by thickness engineering, perpendicular electric fields, and forming spin-valley coupling Dirac cones at the K and K ′ valleys. The intrinsic band structure of the MoS2-WSe2 heterobilayer is found to be a direct bandgap, in which the conduction band minimum is located at the MoS2 layer, but the valence band maximum lies in the WSe2 layer, forming a type-II band alignment, which can be changed easily into type-I band alignment by applying perpendicular electric fields. The special dispersion relation like the Dirac cone and each of these band alignments have particular applications in enabling different varieties of devices.

P–n junctions based on vertically stacked van der Waals (vdW) materials have attracted extensive attentions and may offer novel physical performances for the design of next-generation electronics. Here, vertically stacked p-WSe2/n-SnS2 heterostructures have been fabricated by a polymethyl methacrylate (PMMA)-assisted transfer method. The unique electronical properties and self-driven photoelectric characteristics of the heterostructures are measured. The transfer current of the heterostructures show gate-tunable 'anti-ambipolar' behavior under dark condition with the maximum of the on/off ratio exceeding 105, while under light illumination it triggers double 'on' state anti-ambipolar behavior. The 'anti-ambipolar' behavior under dark condition and the 'on' state I under light illumination is originating from the in series of p-channel in WSe2 and n-channel in SnS2, while the 'on' state II can be attributed to the gate-controlled Schottky barrier modulation between the heterostructure and the Au electrodes. The heterostructure also shows self-driven photoswitching performance under 532 nm laser, which can be attributed to the type-II band alignment and the build-in potential of p–n heterostructure.

The thermal transport properties of the graphene and boron nitride superlattice (CBNSL) are investigated via nonequilibrium molecular dynamics simulations. The simulation results show that a minimum lattice thermal conductivity can be achieved by changing the period length of the superlattice. Additionally, it is found that the period length at the minimum shifts to lower values at higher temperatures, and that the depth of the minimum increases with decreasing temperature. In particular, at 200 K, the thermal conductivities of CBNSLs with certain specific period lengths are nearly equal to the corresponding values at 300 K. A detailed analysis of the phonon spectra shows that this anomalous thermal conductivity behavior is a result of strong phonon wave interference. These observations indicate a promising strategy for manipulation of thermal transport in superlattices.

Using first-principles calculations, the effect on the magnetism of passivation, acceptors occupying on different sites, 3d 2–3d 10 impurities doping and interactions in [0 0 0 1] wurtzite InSb nanowire have been investigated. The results show that (i) the InSb nanowire is self-passivated and the dangling bonds of which do not induce any gap-states and spin-polarization. Thus pseudo-hydrogen saturation has little effect on removing gap-states, causing spin-polarization, and stabilizing the spin ground state. (ii) The magnetic moments induced by early 3d (Ti, V, Cr and Mn) impurities correspond to the numbers of free 3d electrons, while the late 3d (Ni, Cu and Zn) impurities cannot give rise to any spin-polarization. (iii) Although both are acceptor doped, InSb:Mn and InSb:Ge reveal pronounced differences on spin-polarization. The former has almost the largest magnetic moment and spin-splitting among the 3d impurities doped InSb nanowires, whereas the latter has no spin-polarization. These phenomenon are explained well by employing the level repulsion descriptions.