Theoretical discovery of stable structures of group III-V monolayers: The materials for semiconductor devices

Abstract

Group III-V compounds are very important as the materials of semiconductor devices. Stable structures of the monolayers of group III-V binary compounds have been discovered by using first-principles calculations. The primitive unit cell of the discovered structures is a rectangle, which includes four group-III atoms and four group-V atoms. A group-III atom and its three nearest-neighbor group-V atoms are placed on the same plane; however, these connections are not the sp2 hybridization. The bond angles around the group-V atoms are less than the bond angle of sp3 hybridization. The discovered structure of GaP is an indirect transition semiconductor, while the discovered structures of GaAs, InP, and InAs are direct transition semiconductors. Therefore, the discovered structures of these compounds have the potential of the materials for semiconductor devices, for example, water splitting photocatalysts. The discovered structures may become the most stable structures of monolayers which consist of other materials.

Semi-classical electronic transport properties of ternary compound AlGaAs2: role of different scattering mechanisms

“…This small imaginary acoustic phonon appearing near the zone center do not correspond structural instability. The negligible imaginary frequency of the acoustic mode is a numerical error, arising due to violation of translational invariance in approximated calculation [46,47]. The phonon dispersion plots, hence confirms the structural stability of the both the phases.…”

Realization of honeycomb structures in octet A N B8−N binary compounds under two-dimensional limit

“…We note that for each n the calculated cohesive energies of tetragonal and hexagonal armchair structures are higher than those of DLHC and haeckelite structures. It is thus concluded that the structures proposed in previous calculations 12) are always metastable and hardly formed even in the 2D limit. Although, L h for DLHC and haeckelite structures depends on the constituent elements, similar thickness dependence in the cohesive energy is often found in A N B 8−N thin film as shown in Figs.…”

Investigations on structural, electronic and optical properties of ZnO in two-dimensional configurations by first-principles calculations

“…As well known, 3D ZnO bulk exhibits a diversity in the crystalline phase, as the two isotropic cubic of rocksalt and zinc blende phases, and an isotropic hexagonal wurtzite phase [31]. In this regard, 2D ZnO monolayer was also expected to show a variety of configurations, as that of some III-V group 2D materials which have been demonstrated in theory [56,57]. Herein, five typical structures for the binary compound monolayer named as Planar (Plan), Tile, Double-layer honeycomb (Dlhc), Zigzag (Zigz) and Puckered (Puck) were built to be the primitive 2D ZnO candidates with the space group of P-6m2 (187), Pmm2 (25), P-3m1 (164), Pmn2 1 (31) and Pmn2 1 (31) [7,57,58], respectively.…”