Ab initio study of structural and electronic properties of (GaN)n/(AlN)n superlattices

3rd Euro-Mediterranean Conference on Materials and Renewable Energies

材料科学;能源学

Djoudi, L.^1,2 ; Merabet, M.^1,2 ; Dahmane, F.^2 ; Boucharef, M.^1 ; Benalia, S.^1,2 ; Rached, D.^1

Laboratoire des Matériaux Magnétiques, Faculté des Sciences, Université Djillali Liabès de Sidi Bel-Abbès, Sidi Bel-Abbès

22000, Algeria^1

University of Tissemsilt, Institute of Science and Technology, 38000, Algeria^2

关键词: Ab initio study;    Exchange-correlation potential;    First principles;    Fundamental band gap;    Ground state properties;    Linear muffin-tin orbitals;    Optoelectronic applications;    Structural and electronic properties;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/758/1/012025/pdf
DOI  :  10.1088/1742-6596/758/1/012025

学科分类：材料科学（综合）

来源: IOP

【 摘 要 】

Structural and electronic properties of binary GaN and AlN compounds and their superlattices (SLs) (GaN)n/(AlN)nare investigated using the first-principles full potential linear muffin-tin orbitals method (FP-LMTO). The exchange-correlation potential is treated with the local density approximation of Perdew and Wang (LDA-PW). The ground-state properties are determined for the bulk materials GaN, AlN, and their superlattices (GaN)n/(AlN)n) in cubic phase. The calculated structural properties of GaN and AlN compounds are in good agreement with available experimental and theoretical data. It is found that AlN exhibit an indirect fundamental band gap while that GaN and the superlattices (SLs) exhibit a direct fundamental band gap, which might make the superlattices (GaN)n/(AlN)nmaterials promising and useful for optoelectronic applications. The fundamental band gap decreases with increasing the number of monolayer.