III‐Nitride Polymorphs: XN (X=Al, Ga, In) in the Pnma Phase

Abstract

The structural, mechanical, elastic anisotropy, and electronic properties, together with the stability, effective mass of holes and electrons for XN (X=Al, Ga, In) in the Pnma phase are investigated by using density functional theory calculations. The elastic constants and the phonon spectra all manifest III-nitride polymorphs: XN (X=Al, Ga, In) in the Pnma phase in this work are mechanically and dynamically stable at ambient pressure. Al atoms, Ga atoms, and In atoms lead to new electrical and band-gap properties: XN (X=Al, Ga, In) in the Pnma phase are all semiconductor materials with direct band gaps of 4.76 eV, 2.80 eV, and 0.66 eV, respectively, which present great application potentials in the new generation electronic devices such as ultraviolet detectors, visible light detectors, infrared detectors, violet-light diodes, and light-emitting diodes.

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

“…Therefore, in the application of semiconductors, compatibility means are often used to make the two compatible and utilize their respective advantages. Because of this, more and more attention has been paid to research on new structures and the physical properties of the compounds [1][2][3][4][5][6][7][8][9][10][11][12][13].…”

“…Lately, a growing number of studies have been conducted in the field of novel semiconductor materials, such as III-V nitride compound [1][2][3][4][5][6][7][8][9], other III-V compound materials [13][14][15][16][17][18][19][20], carbon-based [14][15][16][17][18][19][20][21], and silicon-based [22][23][24][25][26][27][28]. The structural properties, electronic properties, mechanical attributes, and stableness of the BN polymorph in the Pnma structure were investigated, utilizing first-principles calculations by the Cambridge Serial Total Energy Package (CASTEP) plane-wave code, which was studied by Ma et al [1].…”

“…They also discovered that Pnma-BN has larger band gap (7.18 eV) than other BN polymorphs, and it has an indirect band gap with the HSE06 function [29]. Fan et al [3] reported the physical properties of AlN, GaN, and InN in the Pnma phase. Different from Pnma-BN, all the AlN, GaN, and InN materials in the Pnma pase have direct band gaps, and Pnma-AlN, Pnma-GaN, and Pnma-InN are the latent binary semiconductor materials for the production of UV detectors, violet photodiodes and infrared detectors, respectively.…”

“…Different from Pnma-BN, all the AlN, GaN, and InN materials in the Pnma pase have direct band gaps, and Pnma-AlN, Pnma-GaN, and Pnma-InN are the latent binary semiconductor materials for the production of UV detectors, violet photodiodes and infrared detectors, respectively. Compared with the previous materials (AlGaAs, GaAsP, AlGaN, AlGaN and other ternary semiconductor alloys, or AlGaInP quaternary semiconductor alloy), they do not require doping [3]. Liu et al [5] proposed four new AlN polymorphs, named Pbam-AlN, Pbca-AlN, Pmn2 1 -AlN and Cmcm-AlN, and Yang et al [6,7] studied the physical properties of six new AlN polymorphs, Pmn2 1 -AlN, Cmcm-AlN, Pbca-AlN, Pbam-AlN, bct-AlN (space group: P4 2 /mnm), and h-AlN (space group: P6 3 /mmc).…”

A High-matched Melamine Sensor Using Core/shell Nano Particles of Fe3O4@Polyrutin–COOH and Ionic Liquid as Imprinted Polymeric Monomers

“…However, Fe 3 O 4 NPs were easily oxidized in air and tended to highly aggregate without modification, which hindered the transference of electron. Therefore, other materials such as metal nano particles or carbon nano materials 7,8 , reduced graphene oxide (rGO) 9,10 β-Cyclodextrin 11 , and dopamine 12 have been combined with Fe 3 O 4 [13][14][15] NPs to fabricate magnetic nano composites in MMIPs methods with advantageous properties for the analysis of important species in the environmental and food fields. In fact, various chemically reactive groups such as hydroxyl groups and carboxylic acid groups along the sheet edge or on the basal plane, not only could prevent the aggregation of Fe 3 O 4 dispersion, but also reduce the toxicity and oxidation of Fe 3 O 4 .…”