High-Throughput screening quaternary kesterite Cu2ABS4 (A = Divalent metals; B = Tetravalent metals) photovoltaic materials

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.

Automated summary

In this work, 84 kesterite Cu2ABS4 compounds were compared and screened using high-throughput calculations. Cu2BaPbS4 and Cu2NiZrS4 exhibited the lowest anion displacement and tetragonal distortion, resulting in good stability and low binding energy. Cu2NiTiS4, Cu2BaTiS4, Cu2HgTiS4, and Cu2HgZrS4 were identified as potential efficient photovoltaic materials based on their appropriate band gaps.