ArticleRSC advances2025
First-principles investigation of the optical and piezoelectric properties of Janus TiOS monolayers.
Article in RSC advances, 2025. 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
3 authors.
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Abstract
Using first-principles calculations, we systematically explore the geometric structures, stabilities, electronic structures, optical responses, and piezoelectric properties of Janus TiOS monolayers to assess their suitability for integrated photocatalytic and piezoelectric applications. The stability of both phases was assessed through formation energy calculations, phonon dispersion relations, AIMD simulations, and elastic constant analyses, which collectively confirm their dynamical, thermal, and mechanical stability. Electronic structure calculations reveal that the 1T-TiOS monolayer is a direct-band-gap semiconductor (
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