Mitigating Band Tailing in Kesterite Solar Absorbers: Ab Initio Quantum Dynamics.

ABSTRACT: Open-circuit voltage deficits are limiting factors in kesterite solar cells. Addressing this issue by suppressing band tailing and nonradiative charge recombination is essential for enhancing the performance. We employ ab initio nonadiabatic molecular dynamics to elucidate the origin of band tailing and charge losses and propose a mitigation strategy. The simulations show that Cu-Zn disorder, associated with antisite defect clusters [Cu_Zn+Zn_Cu], is a significant source of band tailing in kesterites, as evidenced by the much larger Urbach energy in disordered than ordered kesterites. Cu-Zn disorder gives rise to new sulfur-centered coordination polyhedra, increases structural inhomogeneity, changes electrostatic potential at sulfur centers, and shifts the S(3p) orbital

SUBMITTER: Zhang P 

PROVIDER: S-EPMC11583319 | biostudies-literature | 2024 Nov

REPOSITORIES: biostudies-literature