Citation: Zhihao HE, Jiafu DING, Yunjie WANG, Xin SU. First-principles study on the structure-property relationship of AlX and InX (X=N, P, As, Sb)[J]. Chinese Journal of Inorganic Chemistry, ;2025, 41(5): 1007-1019. doi: 10.11862/CJIC.20240390 shu

First-principles study on the structure-property relationship of AlX and InX (X=N, P, As, Sb)

Zhihao HE ^{1, 2} ,
Jiafu DING ^{1, 2} ,
Yunjie WANG ^{1, 2} ,
Xin SU ^{1, 2,,}

1.
School of Physical Science and Technology, Yili Normal University, Yining, Xinjiang 835000, China
2.
Xinjiang Laboratory of Phase Transitions and Microstructures of Condensed Matter Physics, Yili Normal University, Yining, Xinjiang 835000, China

Corresponding author: Xin SU, suxin_phy@sina.com
Received Date: 3 September 2024
Revised Date: 25 March 2025

Figures(6)

This paper delves into the theoretical mechanisms of the electronic structure and optical properties of aluminum-based semiconductors (AlX, X=N, P, As, Sb) and indium-based semiconductors (InX, X=N, P, As, Sb) as potential materials for optical devices. Band structure calculations reveal that, except for InSb, all other compounds are direct bandgap semiconductors, with AlN exhibiting a bandgap of 3.245 eV. The valence band maximum of these eight compounds primarily stems from the p-orbitals of Al/In and X. In contrast, the conduction band minimum is influenced by all orbitals, with a predominant contribution from the p-orbitals. The static dielectric constant increased with the expansion of the unit cell volume. Compared to AlX and InX with larger X atoms, AlN and InN showed broader absorption spectra in the near-ultraviolet region and higher photoelectric conductance. Regarding mechanical properties, AlN and InN displayed greater shear and bulk modulus than the other compounds. Moreover, among these eight crystal types, a higher modulus was associated with a lower light loss function value, indicating that AlN and InN have superior transmission efficiency and a wider spectral range in optoelectronic material applications.
- aluminium-based semiconductor,
- indium-based semiconductor,
- first principle,
- electronic structure,
- optical property
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