Abstract
In this work, the elastic anisotropy, mechanical stability, and electronic properties for P42/mnm XN (XN = BN, AlN, GaN, and InN) and Pbca XN are researched based on density functional theory. Here, the XN in the P42/mnm and Pbca phases have a mechanic stability and dynamic stability. Compared with the Pnma phase and Pm-3n phase, the P42/mnm and Pbca phases have greater values of bulk modulus and shear modulus. The ratio of the bulk modulus (B), shear modulus (G), and Poisson’s ratio (v) of XN in the P42/mnm and Pbca phases are smaller than those for Pnma XN and Pm-3n XN, and larger than those for c-XN, indicating that Pnma XN and Pm-3n XN are more ductile than P42/mnm XN and Pbca XN, and that c-XN is more brittle than P42/mnm XN and Pbca XN. In addition, in the Pbca phases, XN can be considered a semiconductor material, while in the P42/mnm phase, GaN and InN have direct band-gap, and BN and AlN are indirect wide band gap materials. The novel III-V nitride polymorphs in the P42/mnm and Pbca phases may have great potential for application in visible light detectors, ultraviolet detectors, infrared detectors, and light-emitting diodes.
Highlights
Materials are the basis of human society and guide its development
1970s, the successful development of quartz optical fiber materials and optical fibers—materials such as BN, BAs, and other III-V nitrides—and the invention of semiconductor lasers promoted the rapid development of optical fiber communication technology and gradually formed the high-tech industry
Miao et al [22] investigated the structural, mechanical stability, and electronic properties of P64 22 AlP, GaP, and InP based on density functional
Summary
Materials are the basis of human society and guide its development. Semiconductor materials are the key factor affecting the development of the semiconductor industry, and they have a vital strategic position. In the middle of the last century, the invention of single-crystal silicon and semiconductor transistors, and the successful development of their silicon-integrated circuits led to a revolution. 1970s, the successful development of quartz optical fiber materials and optical fibers—materials such as BN, BAs, and other III-V nitrides—and the invention of semiconductor lasers promoted the rapid development of optical fiber communication technology and gradually formed the high-tech industry. Dai et al [21] studied type-II BN materials, which are mechanically and thermally stable at a temperature of 1000 K, and their large pore characteristics make them suitable for hydrogen storage. Miao et al [22] investigated the structural, mechanical stability, and electronic properties of P64 22 AlP, GaP, and InP based on density functional
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