Prediction of allotropes of tellurium with molecular, one- and two-dimensional covalent nets for photofunctional applications
Résumé
By using evolutionary algorithms-DFT calculations, 5 novel Te allotropes, including three 2D Te phases with 3- and 4-coordinated Te centres were proposed. Their viability, bonding, and electronic properties are further assessed.
Domaines
Chimie
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