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Manipulating electrical and magnetic anisotropies will stimulate multi-terminal device applications. Here, the authors discover axis dependence of current rectifications, magnetic properties and magnon modes in van der Waals multiferroic CuCrP2S6.

Leveraging the progress of first-principles modelings in understanding the mechanisms of superconductivity of materials, in this work we investigate the phonon-mediated superconducting properties of transition metal diborides. We report that TaB _2 and NbB _2 show superconducting transition temperatures as high as 27.0 and 26.0 K at ambient conditions, respectively, comparable with those obtained for CaB _2 or MgB _2 . By mode-by-mode analysis of the electron-phonon-coupling, we reveal that the high superconducting temperature of transition metal diborides is due mainly to the strong coupling between d electrons of the transition metals and the acoustic phonon modes along out-of-plane vibrations. This fact is distinct from that of CaB _2 or MgB _2 , where the superconductivity stems mainly from the boron p _x and p _y orbitals, which couple strongly to the optical phonon modes dominated by in-plane B atomic vibrations. Further, we find that transition metal diborides present only a superconducting gap at low temperatures, whereas CaB _2 or MgB _2 are double superconducting gap superconductors. In addition, we investigate the strain effect on the superconducting transition temperatures of diborides, predicting that T _c can be further enhanced by optimizing the phonon and electronic interactions. This study sheds some light on the exploring high T _c boron-based superconductor materials.

Abstract Ultra-wide band-gap nitrides have huge potential in micro- and optoelectronics due to their tunable wide band-gap, high breakdown field and energy density, excellent chemical and thermal stability. However, their application has been severely hindered by the low p-doping efficiency, which is ascribed to the ultrahigh acceptor activation energy originated from the low valance band maximum. Here, a valance band modulation mode is proposed and a quantum engineering doping method is conducted to achieve high-efficient p-type ultra-wide band-gap nitrides, in which GaN quantum-dots are buried in nitride matrix to produce a new band edge and thus to tune the dopant activation energy. By non-equilibrium doping techniques, quantum engineering doped AlGaN:Mg with Al content of 60% is successfully fabricated. The Mg activation energy has been reduced to about 21 meV, and the hole concentration reaches higher than 1018 cm−3 at room temperature. Also, similar activation energies are obtained in AlGaN with other Al contents such as 50% and 70%, indicating the universality of the quantum engineering doping method. Moreover, deep-ultraviolet light-emission diodes are fabricated and the improved performance further demonstrates the validity and merit of the method. With the quantum material growth techniques developing, this method would be prevalently available and tremendously stimulate the promotion of ultra-wide band-gap semiconductor-based devices.

Abstract Finding sustainable and renewable energy to replace traditional fossil fuel is critical for reducing greenhouse gas emission and avoiding environment pollution. Solar cells that convert energy of sunlight into electricity offer a viable route for solving this issue. At present, halide perovskites are the most potential candidate materials for solar cell with considerable power conversion efficiency, whereas their stability remains a challenge. In this work, we summarize four different key factors that influence the stability of halide perovskites: (a) effect of environmental moisture on the degradation of halide perovskites. The performance of halide perovskite solar cells is reduced due to hydrated crystal hinders the diffusion of photo‐generated carriers, which can be solved by materials encapsulation technique; (b) photo‐induced instability. Through uncovering the underlying physical mechanism, we note that materials engineering or novel device structure can extend the working life of halide perovskites under continuous light exposure; (c) thermal stability. Halide perovskites are rapidly degraded into PbI2 and volatile substances as heating due to lower formation energy, whereas hybrid perovskite is little changed; (d) electric field effect in the degradation of halide perovskites. The electric field impacts significantly on the carrier separation, changes direction of photo‐induced currents and generates switchable photovoltaic effect. For each key factor, we have shown in detail the underlying physical mechanisms and discussed the strategies to overcome this stability difficulty. We expect this review from both theoretical and experimental points of view can be beneficial for development of perovskite solar cell materials and promotes practical applications.

The Mn3X (where X = Ga, Ge, Sn, etc.) compounds have appealing prospects for spintronic applications due to their various crystal structures and magnetic properties for the design of reliable high-density memories. However, controlled growth of high-quality Mn3X thin films remains challenging in material science. Here, we reported the controlled film growth of Heusler alloy Mn3Ge, which could crystallize in respective tetragonal and hexagonal structures. The tetragonal D022-type Mn3Ge film exhibits strong perpendicular ferromagnetic anisotropy, while the hexagonal D019-type Mn3Ge film indicates non-collinear triangular antiferromagnetic order. From our experimental observations of structure characterizations, magnetic properties, anomalous Hall effect, and magnetoresistance measurements, we realized the manipulation of spin orientations and topological features. Majority/minority spin polarized Fermi surface and density of states of both tetragonal and hexagonal Mn3Ge structures were investigated by density functional theory calculations. Our work not only opens up technology routes toward the development of Mn3X-based devices for applications in topological spintronics and spin-torque memories but also leads to engineer the physical properties for fundamental study.

Abstract Traditional methods of discovering new materials, such as the empirical trial and error method and the density functional theory (DFT)‐based method, are unable to keep pace with the development of materials science today due to their long development cycles, low efficiency, and high costs. Accordingly, due to its low computational cost and short development cycle, machine learning is coupled with powerful data processing and high prediction performance and is being widely used in material detection, material analysis, and material design. In this article, we discuss the basic operational procedures in analyzing material properties via machine learning, summarize recent applications of machine learning algorithms to several mature fields in materials science, and discuss the improvements that are required for wide‐ranging application.

Upon heating, almost all zinc-blende (ZB) and diamond-like semiconductors undergo volume contraction at low temperature, i.e. negative thermal expansion (NTE), instead of commonly expected expansion. Specifically, CuCl has the largest NTE among these semiconductors with a coefficient comparable with the record value of ZrW _2 O _8 . So far, underlying physical mechanism remains ambiguous. Here, we present a systematic and quantitative study of the NTE in ZB and diamond-like semiconductors using first-principles calculations. We clarified that the material ionicity, which renders the softening of the bond-angle-bending and thus, the enhancement of excitation of the transverse acoustic (TA) phonon, is responsible for the NTE of ZB and diamond-like semiconductors. With the increase in the ionicity from the groups IV, III-V, IIB-VI to IB-VII ZB semiconductors, the coefficient of the maximum NTE increases due to the weakness in bond-rotation effect, which makes the relative motion between cation and anion transverse to the direction of the bond more feasible and the mode Grüneisen parameters of the TA modes more negative. Since CuCl has the highest ionicity among all ZB and diamond-like semiconductors, it is expected to have the largest NTE, in good agreement with the experimental observation. This understanding would be beneficial for tetrahedral materials with specific applications.

Silicon is arguably the best electronic material, but it is not a good optoelectronic material. By employing first-principles calculations and the cluster-expansion approach, we discover that hydrogenated bilayer silicene (BS) shows promising potential as a new kind of optoelectronic material. Most significantly, hydrogenation converts the intrinsic BS, a strongly indirect semiconductor, into a direct-gap semiconductor with a widely tunable band gap. At low hydrogen concentrations, four ground states of single- and double-sided hydrogenated BS are characterized by dipole-allowed direct (or quasidirect) band gaps in the desirable range from 1 to 1.5 eV, suitable for solar applications. At high hydrogen concentrations, three well-ordered double-sided hydrogenated BS structures exhibit direct (or quasidirect) band gaps in the color range of red, green, and blue, affording white light-emitting diodes. Our findings open opportunities to search for new silicon-based light-absorption and light-emitting materials for earth-abundant, high-efficiency, optoelectronic applications.