ArticleJournal of molecular modeling2026
Study on the optoelectronic properties of ZrS
Article in Journal of molecular modeling, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Authors and funding
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Abstract
contextIn this study, density functional theory (DFT) calculations were employed to systematically investigate the geometric structures, electronic properties, strain responses, and optical absorption performances of ZrS
methodsAll first-principles calculations were performed using the CASTEP code. The norm-conserving pseudopotential method based on density functional theory was employed to describe the interactions between ion cores and valence electrons. The electron exchange-correlation energy was parameterized using the PBE functional within the GGA. To obtain more accurate electronic band structures and optical properties, the HSE06 hybrid functional was used to correct the bandgap after convergence of the self-consistent field calculations.
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