Abstract
The primary goal of this study is to investigate the effect of different exchange-correlation functionals on the optoelectronic and elastic properties of the Ag2O chalcogenide compound. For the electronic structures and optical spectra, the Tran-Blaha modified Becke-Johnson approach combined with GGA and with GGA+U (mBJ-GGA-PBEsol and mBJ-GGA-PBEsol+U, respectively) was used. The available theoretical and experimental data for the bandgap energy were reported to determine whether there is a correlation with our results. The electronic structure revealed that our compound is a direct semiconductor at the R-symmetry point with a bandgap of 1.22 eV, which this value agrees well with the experimental values for the first time. The elastic constants were also evaluated using the IRelast package, which revealed that the compound was mechanically stable. Finally, the optical response was systematically studied, and it was found that Ag2O exhibited excellent optical efficiency.
Publisher
Sociedad Mexicana de Fisica A C
Subject
General Physics and Astronomy,Education
Cited by
6 articles.
订阅此论文施引文献
订阅此论文施引文献,注册后可以免费订阅5篇论文的施引文献,订阅后可以查看论文全部施引文献
1. Structural, elastic, electronic, and optical properties of lead-free halide double perovskites Cs2BꞌBꞌꞌBr6 (BꞌBꞌꞌ: BeMg, CdBe, CdGe, GeMg, GeZn, MgZn): Ab initio calculations;Journal of Molecular Modeling;2024-02-06
2. Impact of La, Ni-doping on structural and electronic properties of SrTiO3 for photocatalytic water splitting;Inorganic Chemistry Communications;2023-07
3. First‐Principles Study on Electronic and Thermal Transport Properties of FeRuTiX Quaternary Heusler Compounds (X=Si, Ge, Sn);Zeitschrift für anorganische und allgemeine Chemie;2023-06-28
4. DFT study on the structural, electronic, optical, and electrical properties of CuO based on GGA+U and TB-mBJ approximations;Modern Physics Letters B;2023-06-26
5. Photocatalytic Activity of Electrochemically Formed Ag2O in the Process of CO2 Reduction with Water Vapor Under the Effect of Visible Light;Theoretical and Experimental Chemistry;2023-05