DFT Investigation of the Structural, Electronic, and Optical Properties of AsTi (Bi)-Phase ZnO under Pressure for Optoelectronic Applications
Muhammad Adnan,
Qingbo Wang,
Najamuddin Sohu
et al.
Abstract:Pressure-induced phases of ZnO have attracted considerable attention owing to their excellent electronic and optical properties. This study provides a vital insight into the electronic structure, optical characteristics, and structural properties of the AsTi (Bi) phase of ZnO under high pressure via the DFT-based first-principles approach. The phase transformation from BN(Bk) to the Bi phase of ZnO is estimated at 16.1 GPa using local density approximation, whereas the properties are explored precisely by the … Show more
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