Outline
DOI: 10.1039/d6cp03121h ISSN: 1463-9076
Janus BrClM (M = Ti, Zr, Hf) monolayers: first-principles insights and a restricted-domain machine-learned potential analysis of band gaps, surface dipoles, and optical response across the Group IV–B series
Babar Ali, Ahsan Javed, Muhammad Ali, Zijing LinJanus BrClM (M = Ti, Zr, Hf) monolayers combine permanent surface dipoles with HSE06 + SOC band gaps of 1.2–1.5 eV and strongly bound excitons (0.58–0.67 eV) from G 0 W 0 –BSE, screened by a restricted-domain machine-learned potential.
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