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A DFT study of the electronic, optical and topological properties of free and biaxially strained CuIn1-xAlxSe2

Abstract

The electronic and optical properties of free and biaxially strained CuIn1-xAlxSe2 have been calculated by using the full potential linear augmented plane wave (FP-LAPW) method. Results show that CuIn1-xAlxSe2 has a direct band gap with increasing value as x increases. CuIn0.75Al0.25Se2 has been recognized as the optimal substituted compound in terms of band gap and conversion efficiency. Geometry optimized bond length and bond angle between nuclei terminal atoms (M, Se) and bond critical point, electron density ρ, local energy density, and Laplacian ∇^2 ρ for nonequivalent pairwise M-Se have been examined. High bond deflection with small bond angle gives high possibility of electron transition, which mainly occurs between In and Se orbitals. Under biaxial strains, the optical properties are improved along the lengthened deformation direction.

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Publication details

The article was received on 15 Jan 2019, accepted on 11 Apr 2019 and first published on 16 Apr 2019


Article type: Paper
DOI: 10.1039/C9TC00277D
Citation: J. Mater. Chem. C, 2019, Accepted Manuscript

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    A DFT study of the electronic, optical and topological properties of free and biaxially strained CuIn1-xAlxSe2

    P. JIANG, P. Boulet and M. Record, J. Mater. Chem. C, 2019, Accepted Manuscript , DOI: 10.1039/C9TC00277D

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