2026-05-02T03:35:13Z https://archive.materialscloud.org/oai2d

oai:materialscloud.org:3yke8-xxf82 2026-04-13T13:36:27Z openaire_data community-mcarchive

Garba, Ibrahim Buba Volonakis, George Garba, Ibrahim Buba Volonakis, George 2026-04-13 <p>Vacancy-ordered double perovskites have emerged as lead-free alternatives, offering remarkable stability and compositional tunability for optoelectronic applications. In this study, we provide first-principles insights into their electronic properties, surface stability, and energy level alignment using a non-empirical dielectric-dependent hybrid functional. For representative family of the Cs<sub>2</sub>MX<sub>6</sub>, with M = Zr, Sn, Te, and X= Cl, Br, I, the predicted electronic band gaps are comparable to those obtained with the state-of-the-art GW method. We investigate the stability of these materials under simulated experimental conditions, considering both the rich and poor chemical potentials of their precursor salts. Our results indicate distinct regions of surface energy stability that favor CsX terminations. In contrast, MX<sub>4</sub> terminations show in-gap surface states, which can act as trap states and reduce carrier lifetime. Finally, based solely on the intrinsic absolute energy levels, we identify promising candidates as charge transport/injection layers for typical photovoltaic and light-emitting applications.</p> application/gzip application/gzip application/gzip application/zip text/plain application/zip https://doi.org/10.24435/materialscloud:4h-t4 oai:materialscloud.org:3yke8-xxf82 mcid:2026.74 eng Materials Cloud https://doi.org/10.48550/arXiv.2603.29066 https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:at-ys info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode surface absolute energy levels vacancy ordered double perovskites charge transport layer density functional theory dielectric dependent hybrid functional Dataset for Energy level alignment of vacancy-ordered halide double perovskites info:eu-repo/semantics/other