Structural and Electronic Properties of Cr Substituted Ti in Oxygen-Deficient Srtio3: Density Functional Theory Calculations

被引：0
作者：
Hussein, A. [1 ]
Al-Hamadany, R. A. S. [2 ]
Ahmadi, M. T. [3 ]
机构：
[1] Urmia Univ, Fac Sci, Phys Dept, Orumiyeh, Iran
[2] Univ Thi Qar, Coll Educ Pure Sci, Dept Phys, Thi Qar 64001, Iraq
[3] Urmia Univ, Nanoelect Res Grp, Phys Dept, Orumiyeh, Iran
来源：
INTERNATIONAL JOURNAL OF MULTIPHYSICS | 2024年 / 18卷 / 03期
关键词：
DFT; SrTiO3; Oxygen vacancy; Transition metal; Binding Energy; DOPED SRTIO3; FILMS;
D O I：
暂无
中图分类号：
TH [机械、仪表工业];
学科分类号：
0802 ;
摘要：
Capacitors and gate dielectrics are just two examples of when strontium titanate's dielectric properties would be helpful. The electrical and structural characteristics of Cr-doped B-site SrTiO3 have been investigated using First-Principle simulation. Cr-Ti is a shallow acceptor because of the difference in valence between Ti and Cr; the results reveal that substituting a Ti ion Cr ion causes an internal strain originating from the offset between Ti-O and Cr-O bonding lengths. However, oxygen vacancy formation is significantly promoted in oxygen-poor environments. With a binding energy of 0.52 +/- 0.09 eV and no states in the gap, we discover that Vo o may be attached to Cr-Ti. We discussed how Cr-Ti could help counteract or capture oxygen vacancy effects.
引用
收藏
页码：1488 / 1493
页数：6
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