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The electronic structure evolutions of few-layer black phosphorus (BP) under pressure shows a wealth of phenomena, such as the nonmonotonic change of direct gap at the {\Gamma} point, the layer-number dependence, and the distinct responses to normal and hydrostatic pressures. A full and unified understanding to these rich phenomena remains lacking. Here, we provide a unified understanding from the competition between interlayer quasi-bonding (QB) interactions and intralayer chemical bonding interactions. The former decreases while the latter increases the band gap under pressure and the origin can be correlated to different combinations of inter- and intra-layer antibonding or bonding interactions at the band edges. More interestingly, the interlayer QB interactions are a coexistence of two categories of interactions, namely, the coexistence of interactions between bands of the same occupancy (occupied-occupied and empty-empty interactions) and of different occupancies (occupied-empty interaction); and, the overall effect is a four-level interaction, which explains the anomalous interlayer-antibonding feature of the conduction band edge of bilayer BP. Our current study lay the foundation for the electronic structure tuning of two-dimensional (2D) BP, and, our analysis method for multi-energy-level interactions can be applied to other 2D semiconductor homo- and hetero-structures that have occupied-empty interlayer interactions.

Characterizing urban environments with broad coverages and high precision is more important than ever for achieving the UN's Sustainable Development Goals (SDGs) as half of the world's populations are living in cities. Urban building height as a fundamental 3D urban structural feature has far-reaching applications. However, so far, producing readily available datasets of recent urban building heights with fine spatial resolutions and global coverages remains a challenging task. Here, we provide an up-to-date global product of urban building heights based on a fine grid size of 150 m around 2020 by combining the spaceborne lidar instrument of GEDI and multi-sourced data including remotely sensed images (i.e., Landsat-8, Sentinel-2, and Sentinel-1) and topographic data. Our results revealed that the estimated method of building height samples based on the GEDI data was effective with 0.78 of Pearson's r and 3.67 m of RMSE in comparison to the reference data. The mapping product also demonstrated good performance as indicated by its strong correlation with the reference data (i.e., Pearson's r = 0.71, RMSE = 4.60 m). Compared with the currently existing products, our global urban building height map holds the ability to provide a higher spatial resolution (i.e., 150 m) with a great level of inherent details about the spatial heterogeneity and flexibility of updating using the GEDI samples as inputs. This work will boost future urban studies across many fields including climate, environmental, ecological, and social sciences.

Ferroelectricity can exist in elemental phases as a result of charge transfers between atoms occupying inequivalent Wyckoff positions. We investigate the emergence of ferroelectricity in two-dimensional elemental materials with buckled honeycomb lattices. Various multi-bilayer structures hosting ferroelectricity are designed by stacking-engineering. Ferroelectric materials candidates formed by group IV and V elements are predicted theoretically. Ultrathin Bi films show layer-stacking-dependent physical properties of ferroelectricity, topology, and metallicity. The two-bilayer Bi film with a polar stacking sequence is found to be an elemental topological ferroelectric material. Three and four bilayers Bi films with polar structures are ferroelectric-like elemental polar metals with topological nontrivial edge states. For Ge and Sn, trivial elemental polar metals are predicted. Our work reveals the possibility of design two-dimensional elemental topological ferroelectrics and polar metals by stacking-engineering., Comment: 18 pages, 6 figures

Momentum-matched type II van der Waals heterostructures (vdWHs) have been designed by assembling layered two-dimensional semiconductors (2DSs) with special band-structure combinations - that is, the valence band edge at the Gamma point (the Brillouin-zone center) for one 2DS and the conduction band edge at the Gamma point for the other [Ubrig et al., Nat. Mater. 19, 299 (2020)]. However, the band offset sizes, band-alignment types, and whether momentum matched or not, all are affected by the interfacial effects between the component 2DSs, such as the quasichemical-bonding (QB) interaction between layers and the electrical dipole moment formed around the vdW interface. Here, based on density-functional theory calculations, first we probe the interfacial effects (including different QBs for valence and conduction bands, interface dipole, and, the synergistic effects of these two aspects) on band-edge evolution in energy and valley (location in the Brillouin zone) and the resulting changes in band alignment and momentum matching for a typical vdWH of monolayer InSe and bilayer WS2, in which the band edges of subsystems satisfy the special band-structure combination for a momentum-matched type II vdWH. Then, based on the conclusions of the studied interfacial effects, we propose a practical screening method for robust momentum-matched type II vdWHs. This practical screening method can also be applied to other band alignment types. Our current study opens a way for practical screening and designing of vdWHs with robust momentum-matching and band alignment type.

Multiferroics are materials with a coexistence of magnetic and ferroelectric order allowing the manipulation of magnetism by applications of an electric field through magnetoelectric coupling effects. Here we propose an idea to design a class of multiferroics with a $d^9$ configuration using the magnetic order in copper-oxygen layers appearing in copper oxide high-temperature superconductors by inducing ferroelectricity. Copper-based charge transfer multiferroics SnCuO2 and PbCuO2 having the inversion symmetry breaking $P4mm$ polar space group are predicted to be such materials. The active inner s electrons in Sn and Pb hybridize with O $2p$ states leading the buckling in copper-oxygen layers and thus induces ferroelectricity, which is known as the lone pair mechanism. As a result of the $d^9$ configuration, SnCuO2 and PbCuO2 are charge transfer insulators with the antiferromagnetic ground state of the moment on Cu retaining some strongly correlated physical properties of parent compounds of copper oxide high-temperature superconductors. Our work reveals the possibility of designing multiferroics based on copper oxide high-temperature superconductors., Comment: 18 pages, 5 figures, 1 table

Motivated by the recently discovered superconductivity in Sr-doped nickelate oxides NdNiO$_2$, we predict a material BiNiO$_2$ that provides an opportunity to study the intertwined ferroelectricity, metallicity, and magnetism in a crystal with very simple atomic structures. There is a ferroelectric structural transition from the nonpolar phase with the P4/mmm space group to the polar phase with the P4mm space group, which is driven by the lone pair on Bi. Calculations based on the Heyd-Scuseria-Ernzerhof hybrid density functional reveal that both the nonmagnetic and ferromagnetic states are metallic for nonpolar and polar phases, while the lowest energy ground-state for polar BiNiO$_2$ is a Hubbard Mott insulator with the G-type antiferromagnetic spin configurations. As a ferroelectric material with an electric polarization of 0.49 C/m2, it may be possible to control the magnetic order in BiNiO$_2$ by an applied electric field. The replacement of Nd by Bi serves as a connecting link between a high-temperature superconductor and a Mott multiferroic. Our work supports a route towards strongly correlated ferroelectrics., Comment: 20 pages, 9 figures, 3 tables

The Datta-Das-type spin field-effect transistor, using a two-dimensional electron gas in a semiconductor heterostructure as a channel, plays a key role in spintronics. Here, we theoretically present a type of spin field-effect transistor based on massless birefringent Dirac fermions in polar Dirac semimetals. The manipulation of spin arises from the existence of the strong spin-orbit coupling, polar space groups, and Dirac cones in a single phase. The oscillatory channel conductance can be controlled by the sign of gate voltage in addition to its magnitude due to the gapless band structures of polar Dirac semimetals. Such spin field-effect transistor provides guidance for the further design of spintronic devices., Comment: 14 pages, 3 figures

The Rashba and Dresselhaus types of spin-orbit coupling are two typical linear coupling forms. We establish the fundamental physics of a model which can be viewed as the double version of the Rashba and Dresselhaus spin-orbit coupling. This model describes the low energy physics of a class of massless Dirac fermions in spin-orbit systems. The physical properties of the massless Dirac fermions are determined by the mathematical relations of spin-orbit coefficients. For equal Rashba and Dresselhauss coupling constants, k-independent eigenspinors and a persistent spin helix combined with massless birefringent Dirac fermions emerge in this model. The spin-orbit coupled systems described by this model have potential technological applications from spintronics to quantum computation., Comment: 12 pages, 4 figures

Recent studies have revealed that the interlayer interaction in two-dimensional (2D) layered materials is not simply of van der Waals character but could coexist with quasi-bonding character. Here we classify the interlayer quasi-bonding interactions into two main categories (I: homo-occupancy interaction, II: hetero-occupancy interaction) according to the occupancy of the involved energy bands near the Fermi level. Then we investigate the quasi-bonding-interaction-induced band structure evolution of several representative 2D materials based on density functional theory calculations. Further calculations confirm that this classification is applicable to generic 2D layered materials and provides a unified understanding of the total strength of interlayer interaction, which is a synergetic effect of the van der Waals attraction and the quasi-bonding interaction. The latter is stabilizing in main category II and destabilizing in main category I. Thus, the total interlayer interaction strength is relatively stronger in category II and weaker in category I.

The phase transitions among polymorphic two-dimensional (2D) transition metal dichalcogenides (TMDs) have attracted increasing attention for their potential in enabling distinct functionalities in the same material for making integrated devices. Electron-injection to TMDs has been proved to be a feasible way to drive structural phase transition from the semiconducting H-phase to the semimetal dT-phase. In this contribution, based on density-functional theory (DFT) calculations, firstly we demonstrate that hole-injection drives the transition of the H-phase more efficiently to the metallic T-phase than to the semimetallic dT-phase for group VI-B TMDs (MoS2, WS2, and MoSe2, etc.). The origin can be attributed to the smaller work function of the T-phase than that of the dT-phase. Our work function analysis can distinguish the T and dT phases quantitatively while it is challenging for the commonly used crystal field splitting analysis. In addition, our analysis provides a unified understanding for both hole- and electron-injection induced phase transitions for 2D materials beyond TMDs, such as the newly synthesized MoSi2N4 family. Moreover, the hole-driven T-phase transition mechanism can explain the recent experiment of WS2 phase transition by hole-doping with yttrium (Y) atoms. Using 1/3 Y-doped WS2 and MoSe2 as examples, we show that the Mo and W valency increases to 5+. These above findings open up an avenue to obtain the metallic T-phase, which expands the possible stable phases of 2D materials.