兴奋剂
硫族元素
密度泛函理论
材料科学
带隙
钙钛矿(结构)
电子结构
半导体
电子能带结构
原子轨道
吸收(声学)
光电子学
凝聚态物理
计算化学
化学
结晶学
物理
电子
复合材料
量子力学
作者
B. Mouhib,S. Dahbi,A. Douayar,N. Tahiri,O. El Bounagui,H. Ez‐Zahraouy
出处
期刊:Micro and nanostructures
日期:2021-12-23
卷期号:163: 107124-107124
被引量:19
标识
DOI:10.1016/j.spmi.2021.107124
摘要
Structural, electronic, and optical properties of undoped and chalcogens doped ATiO3 (A = Ca, Ba, and Sr) materials are studied using Density Functional Theory and Local Density Approximation with modified Becke and Johnson to explore the effect of S, Se or Te doped ATiO3 perovskites. Our results show that after the substitution of S, Se, or Te elements in oxygen sites, the bandgap widths are decreased with increasing the doped concentrations up to 7.5%, conserving the p-type semiconductor behavior because the number of the core orbital in the pure structures are the same in the doped structures (after the substation of oxygen atoms O (2s22p6) by chalcogens' orbitals S (3s3p6), Se (4s24p6) and Te (5s25p6)). Therefore, the absorption coefficient and the optical conductivity of the doped systems are boosted in the photovoltaic range, especially for BaTiO3 doped with 2.5% and 5% of Te making BaTiO3Te more favorable for the photovoltaic devices compared to CaTiO3Te and SrTiO3Te compounds.
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