Abstract
Quaternary kesterite Cu2ZnSnS4 has attracted more and more attention in the field of thin film solar cells. However, its conversion efficiency is limited by its intrinsic properties, which has promoted researchers to actively seek more efficient categories. In this work, 84 kesterite Cu2ABS4 (A = Divalent metals; B = Tetravalent metals) compounds were compared and screened in detail by First-principles high-throughput calculations. The structural parameters, stability, and band gap of these 84 Cu2ABS4 compounds exhibit periodic changes as the atomic number increases. Among them, Cu2BaPbS4 and Cu2NiZrS4 have the lowest values of anion displacement and tetragonal distortion, resulting in their lowest binding energy and good stability. The atomic interaction in the [Cu2ABS] tetrahedra is the key factor to determine the band gap of kesterite Cu2ABS4 compounds. Based on these calculated results, Cu2NiTiS4, Cu2BaTiS4, Cu2HgTiS4 and Cu2HgZrS4 have been screened as potential efficient photovoltaic materials, due to the appropriate band gap.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
