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

Zhang, Pingzhi; Stippell, Elizabeth; Hou, Zhufeng; Prezhdo, Oleg V.; Li, Wei

doi:10.1021/jacs.4c14416

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

Journal Article · Thu Nov 07 00:00:00 EST 2024 · Journal of the American Chemical Society

DOI:https://doi.org/10.1021/jacs.4c14416· OSTI ID:2476557

^[1]; Stippell, Elizabeth ^[2]; ^[3]; ^[2]; ^[1]

Hunan Agricultural University, Changsha (China)
University of Southern California, Los Angeles, CA (United States)
Chinese Academy of Sciences, Fuzhou (China)

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 energy. Differences in the S(3p)/Cu(3d) and S(3p)/Sn(5s) hybridization strengths and the S(3p) orbital energy shift reduce the band gap by 0.37 eV. Furthermore, Cu–Zn disorder enhances vibrational motion of sulfur anions and surrounding cations, increasing band gap fluctuations by 15 meV. The stronger electron–phonon interactions reduce charge carrier lifetimes and limit the kesterite solar cell efficiency. Partial substitution of Zn with Cd facilitates structural ordering and significantly suppresses band tailing, particularly in disordered systems. The improvement can be attributed to the larger atomic radius and mass of Cd, which weakens bonding around the anion, suppresses S-related vibrations within the covalent tetrahedra, and reduces nonadiabatic coupling, thereby increasing charge carrier lifetimes. The reported results establish the key influence of cation disorder on band tailing and reduced charge carrier lifetimes in kesterites and highlight cation disorder engineering as a strategy to achieve high-efficiency kesterite solar cells.

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Research Organization:: University of Southern California, Los Angeles, CA (United States)

Sponsoring Organization:: National Natural Science Foundation of China; USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0014429

OSTI ID:: 2476557

Alternate ID(s):: OSTI ID: 2478069

Journal Information:: Journal of the American Chemical Society, Journal Name: Journal of the American Chemical Society Journal Issue: 46 Vol. 146; ISSN 0002-7863

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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