Abstract
A new class of quaternary I-III-IV2-V4, including CuAlGe2P4, CuGaGe2P4, CuAlSn2P4, and CuGaSn2P4 are studied by density functional theory and beyond for potential photovoltaic application. We found that CuAlGe2P4 and CuGaGe2P4 have a ground state of kesterite (KS) structure, while CuAlSn2P4 and CuGaSn2P4 are nearly energetically degenerated for KS and stannite structures. Interestingly, the band gaps of all the studied quaternary compounds are predicted to be in the range of 1.1–1.7 eV by the hybrid functional calculation and Δ-sol approach [M. K.Y. Chan and G. Ceder, Phys. Rev. Lett. 105, 196403 (2010)]. In particular, CuAlSn2P4 in KS structure is predicted to be a potential high-efficiency photovoltaic material since it contains no rare or toxic elements with a direct gap around 1.52 eV.
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