Electronics structure and optical properties of Mg(BiO2)4 and Mg (Bi0.91Ge0.083O2)4: A first principle approach

Authors : Md Tawhidul ISLAM, Ajoy KUMER, Debashis HOWLADER, Kamal Bikash CHAKMA, Unesco CHAKMA

Pages : 24-31

Doi:10.33435/tcandtc.674902

View : 26 | Download : 19

Publication Date : 2020-06-15

Article Type : Research Paper

Abstract :The new compounds, Mginsert ignore into journalissuearticles values(BiO2);4 was synthesized and structurally characterized semiconductor. Due to theoretical investigation for both of Mginsert ignore into journalissuearticles values(BiO2);4 and Mginsert ignore into journalissuearticles values(Bi0.91Ge0.083O2);4, computational tools were used. To calculated the electronic band structures, the total density of state, the partial density of state, and optical properties were used Generalized Gradient Approximation insert ignore into journalissuearticles values(GGA); based on the Perdew–Burke–Ernzerhoff insert ignore into journalissuearticles values(PBE0); using first principle method for Mginsert ignore into journalissuearticles values(BiO2);4. The band gap was recorded 0.545 eV which is supported for good semiconductor. The density of states was simulated for evaluating the nature of 3s, 3p for Mg, 6s 6p, 4d, and 2s, 2p for O atoms. Furthermore, the optical properties including absorption, reflection, refractive index, conductivity, dielectric function, and loss function were simulated which can account for the superior absorption of the visible light. The key point of this research to determine the activity of Ge doped by 11.0%, whereas the band gap, density of state, and optical properties were affected. Analysis of the band gap and optical properties of both of Mg insert ignore into journalissuearticles values(BiO2);4 and Mginsert ignore into journalissuearticles values(Bi0.91Ge0.083O2);4, the Ge doped shows the high conductivity than undoped.
Keywords : Band Stracture, Mg BiO2, 4, Mg Bi0 91Ge0 083O2, 4, DOS, PDOS, and Optical Properties