Cu–Zn Cation Disorder in Kesterite Cu2ZnSn(SxSe1–x)4 Solar Cells

An-Yu Zhu, Rui-Xue Ding, Hao-Ting Xu, Chuan-Jia Tong, Keith P. McKenna

Research output: Contribution to journalArticlepeer-review


Cu–Zn cation disorder plays a vital and controversial role in kesterite CuZnSn(S1–xSex)4 solar cells. We demonstrate using density functional theory and nonadiabatic molecular dynamics simulations that the Cu–Zn disorder across different planes (i.e., Cu–Sn and Cu–Zn planes) is significantly more detrimental to device performance than the case when disorder is confined only to the Cu–Zn planes. The main reason is that different plane disorder induces a significant elongation of Sn–S/Se bond lengths, leading to a downshift of the conduction band minimum, decreasing the band gap, and reducing the optical absorption. Moreover, Cu–Zn disorder across different planes accelerates nonradiative electron–hole recombination and decreases charge carrier lifetime due to the reduction of the band gap and enhanced electron-vibrational interaction. Our results provide a theoretical explanation for the influence of Cu–Zn disorder on material performance and offer valuable insight into the design of more efficient solar cells.
Original languageEnglish
Pages (from-to)497-503
Number of pages7
JournalACS Energy Letters
Publication statusPublished - 19 Jan 2024

Bibliographical note

This is an author-produced version of the published paper. Uploaded in accordance with the University’s Research Publications and Open Access policy.

Cite this