First-principles simulations on the structural, mechanical and thermodynamic properties of α, β, and h-CuGaO₂

ABSTRACT

The structural, elastic, mechanical and thermodynamic properties of α, β, and h-CuGaO₂ were investigated based on first-principles calculations. The obtained lattice parameters were in good agreement with experimental data and theoretical results (the GGA + U (U = 6 eV) for β-CuGaO₂ have been used). The elastic, polycrystalline modulus such as bulk modulus, shear modulus, and Young’s modulus, hardness and anisotropy properties were calculated. The results showed that α, β, and h-CuGaO₂ were mechanically stable and behaved in a ductile manner. The elastic anisotropy was characterised through elastic anisotropic indexes, surface constructions and projections of elastic modulus. The Debye temperatures of α, β and h-CuGaO₂ were 499, 336, and 506 K, respectively. These results indicated that h-CuGaO₂ had the largest thermal conductivity and great potential for applications in solar cell materials.

KEYWORDS:

• Solar cell materials
• first-principles
• mechanical properties
• thermodynamic properties
• elastic anisotropy

Disclosure statement

No potential conflict of interest was reported by the authors.

Additional information

Funding

This work was financially supported by the National Natural Science Foundation of China (No. 41877264), China Postdoctoral Science Foundation (Nos. 2015M570277, 2017T100209), The Key Research and Development Program of Sichuan Province of China (No. 2018SZ0321) and Independent Research Program by the State Key Laboratory of Geohazard Prevention and Geoenvironment Protection (Nos. SKLGP2014Z010, SKLGP2016Z020).