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

Fan, Qingyang; Zhang, Wenzhu; Yun, Sining; Xu, Jie; Song, Yanxing

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. Polymorphism: Two new III‐nitride polymorphs XN (X=Al, In) in the Pnma phase are proposed based on density functional theory. Unlike B atoms, Al atoms, Ga atoms, and In atoms lead to new electrical and band‐gap properties of XN in the Pnma phase, which present great application potentials in new generation electronic devices such as ultraviolet detectors, violet‐light diodes, and infrared detectors.

NITRIDES; ANISOTROPY; ELECTRIC properties of metals; ELASTIC constants; DENSITY functional theory; SEMICONDUCTORS

Chemistry - A European Journal, 2018, Vol 24, Issue 65, p17280

0947-6539

Academic Journal

10.1002/chem.201803202