Physical Properties of XN (X = B, Al, Ga, In) in the Pm−3n phase: First-Principles Calculations

Abstract

Three direct semiconductor materials and one indirect semiconductor material, Pm−3n XN (X = B, Al, Ga, In), are investigated in our work, employing density functional theory (DFT), where the structural properties, stability, elastic properties, elastic anisotropy properties and electronic properties are included. The shear modulus G and bulk modulus B of Pm−3n BN are 290 GPa and 244 GPa, respectively, which are slightly less than the values of B and G for c-BN and Pnma BN, while they are larger than those of C64 in the I41/amd phase. The shear modulus of Pm−3n BN is the greatest, and the shear modulus of C64 in the I41/amd phase is the smallest. The Debye temperatures of BN, AlN, GaN and InN are 1571, 793, 515 and 242 K, respectively, using the elastic modulus formula. AlN has the largest anisotropy in the Young’s modulus, shear modulus, and Poisson‘s ratio; BN has the smallest elastic anisotropy in G; and InN has the smallest elastic anisotropy in the Poisson’s ratio. Pm−3n BN, AlN, GaN and InN have the smallest elastic anisotropy along the (111) direction, and the elastic anisotropy of the E in the (100) (010) (001) planes and in the (011) (101) (110) planes is the same. The shear modulus and Poisson’s ratio of BN, AlN, GaN and InN in the Pm−3n phase in the (001), (010), (100), (111), (101), (110), and (011) planes are the same. In addition, AlN, GaN and InN all have direct band-gaps and can be used as a semiconductor within the HSE06 hybrid functional.

First-Principles Study on III-Nitride Polymorphs: AlN/GaN/InN in the Pmn21 Phase

“…They found the hardness and Debye temperatures both decrease with the X (X = N, P, As) atomic number. Zhang et al [ 24 ] studied the physical properties of four III-Nitride compounds, one indirect semiconductor material ( Pm -3 n -BN) and three direct semiconductor materials ( Pm -3 n -AlN, Pm -3 n -GaN, and Pm -3 n -InN). The band gaps of Pm -3 n- BN/AlN/GaN/InN are 1.04 eV, 2.40 eV, 3.27 eV and 5.87 eV, respectively.…”

“…The band gaps of Pm -3 n- BN/AlN/GaN/InN are 1.04 eV, 2.40 eV, 3.27 eV and 5.87 eV, respectively. Compared with the previous materials (AlGaAs, AlGaN, GaAsP, AlGaInP quaternary semiconductor alloy, or AlGaN and other ternary semiconductor alloys), they save the trouble of making ternary or quaternary semiconductors in semiconductor technology [ 24 ]. The materials in the Pmn 2 1 phase, such as Li 2 FeSiO 4 , have been recognized as potential cathode materials for Li-ion batteries and have attracted the attention of many researchers [ 25 , 26 , 27 ] because of their safety, benign element composition and high theoretical energy density.…”

Novel III-V Nitride Polymorphs in the P42/mnm and Pbca Phases

“…The same compounds had different band gaps in the different phases. For the III-V nitrides, the band gap range in the P 4 2 / mnm phase (2.02–6.13 eV) was slightly smaller than those in the Pbca (0.95–6.81 eV), Pm -3 n (1.04–5.87 eV) [ 26 ], and Pnma (0.66–7.18 eV) phases [ 28 , 29 ]. In the P 4 2 / mnm , Pbca , Pm -3 n, and Pnma phases, Pnma BN had the largest band gap, while Pnma InN had the smallest band gap, indicating that the Pnma phase had the largest band gap range.…”

“…In recent years, novel semiconductor materials have attracted an increasing number of researchers in materials research, such as carbon allotropes [ 1 , 2 , 3 , 4 , 5 , 6 , 7 , 8 , 9 ], light element compounds [ 10 , 11 , 12 ], Group IV semiconductor materials and theirs alloys [ 13 , 14 , 15 , 16 , 17 , 18 , 19 , 20 ], and III-V compounds [ 21 , 22 , 23 , 24 , 25 , 26 , 27 , 28 , 29 , 30 , 31 , 32 , 33 , 34 , 35 ]; Among them, III-V compounds have drawn much attention [ 21 , 22 , 23 , 24 , 25 , 26 , 27 , 28 , 29 , 30 , 31 , 32 , 33 , 34 , 35 ]. Dai et al [ 21 ] studied type-II BN materials, which are mechanically and thermally stable at a temperature of 1000 K, and their ...…”

“…β -GaN has mechanical stability under a high pressure and temperature, and its v , G , E , and Zener anisotropy index show a greater anisotropy at a high temperature. Recently, Zhang et al [ 26 ] also proposed III-nitride polymorphs Pm -3 n XN (XN = BN, AlN, GaN, and InN) and studied their structure, mechanical properties, and electronic properties. Xiong et al [ 27 ] investigated a sp 2 + sp 3 hybrid metal monoclinic 3D BN structure, and donated M -BN.…”