Theoretical Investigation of Delafossite-Cu₂ZnSnO₄ as a Promising Photovoltaic Absorber.

ABSTRACT: In the quest for efficient and cost-effective photovoltaic absorber materials beyond silicon, considerable attention has been directed toward exploring alternatives. One such material, zincblende-derived Cu2ZnSnS4 (CZTS), has shown promise due to its ideal band gap size and high absorption coefficient. However, challenges such as structural defects and secondary phase formation have hindered its development. In this study, we examine the potential of another compound, Cu2ZnSnO4 (CZTO), with a similar composition to CZTS as a promising alternative. Employing ab initio density function theory (DFT) calculations in combination with an evolutionary structure prediction algorithm, we identify that the crystalline phase of delafossite structure is the most stable among the 900 (meta)stable CZTO.

SUBMITTER: Kang SH 

PROVIDER: S-EPMC10745759 | biostudies-literature | 2023 Dec

REPOSITORIES: biostudies-literature