Thermochemical stability, and electronic and dielectric properties of Janus bismuth oxyhalide BiOX (X = Cl, Br, I) monolayers† † Electronic supplementary information (ESI) available. See DOI: 10.1039/c9na00750d

ABSTRACT: Ultrathin monolayers of bismuth oxyhalide materials BiOX (X = Cl, Br, I) grown along 〈001〉 are studied using first-principles density functional theory. Both pristine BiOX and Janus (X, X′ = Cl, Br, I) monolayers are investigated by analyzing their structural stability using formation enthalpy and phonon density of states. On the other hand, their thermochemical reactivity is understood from their surface energy trends in symmetric and asymmetric terminations. The theoretically measured optical band gaps and fundamental band gaps of these Janus monolayers are compared with their pristine counterparts BiOX and BiOX′ as well as to the known experimental measurements. All of the possible Janus monolayers possess structural, electronic and optical properties intermediate to the corresponding

SUBMITTER: Das T 

PROVIDER: S-EPMC9417667 | biostudies-literature | 2020 Feb

REPOSITORIES: biostudies-literature