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Understanding the defect chemistry of lead-halide perovskites and its effects on the hot-carrier lifetime is of significance for both fundamental understanding and applications as solar cell light absorbing materials. In this study, the mechanistic details of hot carrier decay in hybrid perovskites are investigated using a newly developed non-adiabatic molecular dynamics method. In this approach, the nuclear trajectory is based on Born–Oppenheimer ground state molecular dynamics, which is then followed by the evolution of carrier wave function including the detailed balance and decoherence effects. We found the longer decay time for hot electrons due to the incorporation of interstitial iodine in the hybrid lead-halide perovskites (MAPbI3), while the hot hole decay time is not affected significantly by the interstitial iodine. The underlying mechanism for such modulation of hot carrier dynamics is attributed to the changes of carrier density of states and the electron–phonon coupling strength. Hence, iodine interstitial is the necessary condition to create long-lived hot electrons in perovskites, which is further demonstrated by the comparative analysis with the pure MAPbI3.

The charge trap memory capacitors incorporating a stacked charge trapping layer consisting of double layered ZrO2 nanocrystals (NCs) and inserted Al2O3 have been fabricated and investigated. It is observed that the memory capacitor with stacked trapping layer exhibits a hysteresis window as large as 14.3 V for ±10 V sweeping gate voltage range, faster program/erase speed, improved endurance performance, and good data retention characteristics with smaller extrapolated ten years charge loss at room temperature and 125 °C compared to single layered NCs. The special energy band alignment and the introduced additional traps of double layered ZrO2 NCs and inserted Al2O3 change the trapping and loss behavior of charges, and jointly contribute to the remarkable memory characteristics. Therefore, the memory capacitor with a stacked charge trapping layer is a promising candidate in future nonvolatile charge trap memory device design and application.

FePt nanoparticles were self-assembled on a MgO (001) substrate by a micellar method. We introduced an Au buffer layer to control the lattice orientation and the magnetic alignment of FePt nanoparticles. A distinct c-axis preferred orientation of the FePt nanoparticles was achieved during the thermal annealing treatment. The driving force of lattice reorientation is considered to be the result of the stress caused by the lattice misfit between Au and FePt. The degree of c-axis orientation is significantly enhanced with increasing Au thickness, which is attributed to the decrease of the in-plane lattice and the improved crystal quality of the Au layer. Perpendicular magnetic anisotropy was observed for the FePt samples with the Au buffer layer. The out-of-plane coercivity and remanence ratio are 3.1 kOe and 0.8, respectively, which far exceed the in-plane values.

The hole-mediated magnetism in Mn-doped GaN nanowires is investigated using the k·p method and the mean-field model. The Curie temperature (TC) as a function of the hole density p can be explained based on the calculated band structure of the nanowires. For low Mn concentration, TC vs. p shows many peaks stem from the peaks of the one-dimensional density of states. When the Mn concentration is increased, TC is enhanced, and the peaks of TC versus p are fully merged by the thermal distribution of the holes in the valence band. It is found that the Curie temperature in Mn-doped GaN wire can be higher than room temperature, in agreement with experiment [Song et al., J. Phys.: Condens. Matter 17, 5073 (2005)]. The ferromagnetism in Mn-doped GaN wire is slightly anisotropic due to the small spin-orbit coupling.

The electronic structure and optical gain of wurtzite ZnO nanowires are investigated in the framework of effective-mass envelope-function theory. We found that as the elliptical aspect ratio e increases to be larger than a critical value, the hole ground states may change from optically dark to optically bright. The optical gain of ZnO nanowires increases as the hole density increases. For elliptical wire with large e, the y-polarized mode gain can be several thousand cm(-1), while the x-poiarized mode gain may be 26 times smaller than the former, so they can be used as ultraviolet linearly polarized lasers. (C) 2008 American Institute of Physics.

The Rashba spin splitting of the minibands of coupled InAs/GaAs pyramid quantum dots is investigated using the k center dot p method and valence force field model. The Rashba splitting of the two dimensional miniband in the lateral directions is found due to the structure inversion asymmetry in the vertical direction while the miniband in the vertical direction has no Rashba spin splitting. As the space between dots increases, the Rashba coefficients decrease and the conduction-band effective mass increases. This Rashba spin splitting of the minibands will significantly affect the spin transport properties between quantum dots. (C) 2008 American Institute of Physics.

The hole-mediated ferromagnetism in (In,Mn)As quantum dots is investigated using the k center dot p method and the mean field model. It is found that the (In,Mn)As quantum dot can be ferromagnetic at room temperature when there is one hole in the dot. For the spherical quantum dots, the Curie temperature decreases as the diameter increases, and increases as the effective composition of magnetic ions increases. It is interesting to find that the (In,Mn)As oblate quantum dot has highly anisotropic Zeeman splitting and ferromagnetism due to the spin-orbit coupling effect, which can be used as an uniaxial spin amplifier. (c) 2008 American Institute of Physics.

The electronic structure, Zeeman splitting, and Stark shift of In1−yMnyAs1−xNx oblate quantum dots are studied using the ten-band k⋅p model including the sp-d exchange interaction between the carriers and the magnetic ion. The Zeeman splitting of the electron ground states is almost isotropic. The Zeeman splitting of the hole ground states is highly anisotropic, with an anisotropy factor of 918 at B=0.1 T. The Zeeman splittings of some of the electron and hole excited states are also highly anisotropic. It is because of the spin-orbit coupling which couples the spin states with the anisotropic space-wave functions due to the anisotropic shape. It is found that when the magnetic quantum number of total orbital angular momentum is nearly zero, the spin states couple with the space-wave functions very little, and the Zeeman splitting is isotropic. Conversely, if the magnetic quantum number of total orbital angular momentum is not zero, the space-wave functions in the degenerate states are different, and the ...

The electronic structure and Zeeman splittings of wurtzite Cd1-xMnxSe quantum spheres are studied using the k center dot p method and mean-field model. It is interesting to find that the Zeeman splittings of some hole states in quantum spheres are highly anisotropic due to the spin-orbit coupling and wurtzite crystal structure. The anisotropy of the Zeeman splittings of hole ground states in large dots is large, while that in small dot is small because the hole ground states vary with radius. An external electrical field can change the Zeeman splitting significantly, and tune the g factor from nearly 0 to about 100.

The Curie temperature of diluted magnetic semiconductor (DMS) nanowires and nanoslabs is investigated using the mean-field model. The Curie temperature in DMS nanowires can be much larger than that in corresponding bulk material due to the density of states of one-dimensional quantum wires, and when only one conduction subband is filled, the Curie temperature is inversely proportional to the carrier density. The T-C in DMS nanoslabs is dependent on the carrier density through the number of the occupied subbands. A transverse electric field can change the DMS nanowires from the paramagnet to ferromagnet, or vice versae. (c) 2007 American Institute of Physics.

The electronic structures and electron g factors of InSb1-sNs and GaAs1-sNs nanowires and bulk material under the magnetic and electric fields are investigated by using the ten-band k.p model. The nitrogen doping has direct and indirect effects on the g factors. A giant g factor with absolute value larger than 900 is found in InSb1-sNs bulk material. A transverse electric field can increase the g factors, which has obviously asymmetric effects on the g factors in different directions. An electric field tunable zero g factor is found in GaAs1-sNs nanowires. (C) 2007 American Institute of Physics.

The effects of an external electric field on the electronic structure of GaN nanowires, as well as GaAs nanowires for comparison, are investigated theoretically. It is found that there is an anti-crossing effect in GaN nanowires caused by a small electric field, the hole energy levels, hole wave functions, and optical oscillator strengths change dramatically when the radius (R) is around a critical radius (R-c), while this effect is absent in GaAs nanowires. When R is slightly smaller than R-c, the highest hole states are optically dark in the absence of the electric field, and a small electric field can change them to be optically bright, due to the coupling of hole states brought by the field. The Rashba spin-orbit effect is also studied. The electron Rashba coefficient alpha increases linearly with the electric field. While the hole Rashba coefficients beta do not increase linearly, but have complicated relationships with the electric field.

The electronic structures, Rashba spin-orbit couplings, and transport properties of InSb nanowires and nanofilms are investigated theoretically. When both the radius of the wire (or the thickness of the film) and the electric field are large, the electron bands and hole bands overlap, and the Fermi level crosses with some bands, which means that the semiconductors transit into metals. Meanwhile, the Rashba coefficients behave in an abnormal way. The conductivities increase dramatically when the electric field is larger than a critical value. This semiconductor-metal transition is observable at the room temperature. (c) 2006 American Institute of Physics.