On the thermodynamic of Cu-Zn disorder formation and electronic structure changes of alkaline-earth M-doped kesterite Cu2ZnSnS4 (M = Be, Mg, Ca)

Nurfauzi Abdillah, Nur Rahmawati Ayukaryana, Mohammad Kemal Agusta, Febdian Rusydi, Ganes Shukri

Research output: Contribution to journalArticlepeer-review

Abstract

The kesterite Cu2ZnSnS4 (ks-CZTS) is a promising beyond-Si low-cost photovoltaic absorber material. However, the inherent low open-circuit voltage due to cation disorder formation has been hindering its commercial utilization. Herein, by means of first-principles density functional theory (DFT) calculations, we investigate the effect of alkaline-earth dopant on the energetics of CuZn + ZnCu antisite defect pair and Cu–Zn disorder formation and the corresponding ks-Cu2Zn1-xMxSnS4 (ks-CZMTS) (M = Be, Mg, Ca) electronic structure variation. We find that the incorporation of each of the three alkaline-earth dopants into ks-CZTS by Zn substitution increases the overall formation energy of Cu–Zn disorder. This indicates that the M-doped ks-CZTS has better stability against the formation of the Cu–Zn disorder as compared to the pristine ks-CZTS. Further, the incorporation of either Be, Mg, and Ca as a Zn-substituted dopant shows a marginal change on the electronic structure of the M-doped ks-CZTS compared to that of the pristine one. These findings point out that incorporating alkaline-earth elements into ks-CZTS is a promising avenue to suppress the formation of unwanted cation disorder and simultaneously preserve the semiconductor characteristic of ks-CZTS.

Original languageEnglish
Article number130262
JournalMaterials Chemistry and Physics
Volume332
DOIs
Publication statusPublished - 15 Feb 2025

Keywords

  • CuZnSnS
  • Density functional theory
  • Dopant
  • Electronic structure
  • Kesterite

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