DFT Investigation of the Structural, Electronic, and Optical Properties of AsTi (B<i><sub>i</sub></i>)-Phase ZnO under Pressure for Optoelectronic Applications
Muhammad Adnan,
Qingbo Wang,
Najamuddin Sohu,
Shiyu Du,
Heming He,
Zhenbo Peng,
Zhen Liu,
Xiaohong Zhang,
Chengying Bai
Affiliations
Muhammad Adnan
Engineering Laboratory of Advance Energy Materials, Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences, Ningbo 315201, China
Qingbo Wang
School of Mathematics and Physics, China University of Geosciences (Wuhan), Wuhan 430074, China
Najamuddin Sohu
GC University Hyderabad, Sindh 71000, Pakistan
Shiyu Du
Engineering Laboratory of Advance Energy Materials, Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences, Ningbo 315201, China
Heming He
Milky-Way Sustainable Energy Ltd., Zhuhai 519099, China
Zhenbo Peng
Institute of Energy Storage & Conversion Technology, Ningbo Polytechnic, Ningbo 315800, China
Zhen Liu
Key Laboratory of Superlight Materials and Surface Technology, Ministry of Education, College of Materials Science and Chemical Engineering, Harbin Engineering University, Harbin 150001, China
Xiaohong Zhang
Key Laboratory of Superlight Materials and Surface Technology, Ministry of Education, College of Materials Science and Chemical Engineering, Harbin Engineering University, Harbin 150001, China
Chengying Bai
Key Laboratory of Superlight Materials and Surface Technology, Ministry of Education, College of Materials Science and Chemical Engineering, Harbin Engineering University, Harbin 150001, China
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 hybrid functional B3LYP. The electronic structure exploration confirms that the Bi phase is an insulator with a wider direct bandgap, which expands by increasing pressure. The dielectric function evidenced that the Bi phase behaves as a dielectric in the visible region and a metallic material at 18 eV. Optical features such as the refractive index and loss function revealed the transparent nature of the Bi phase in the UV range. Moreover, the considered Bi phase is found to possess a high absorption coefficient in the ultraviolet region. This research provides strong theoretical support for the development of Bi-phase ZnO-based optoelectronic and photovoltaic devices.
