Investigation of cobalt doped tin dioxide structure and defects: Density functional theory and empirical force fields

被引：7

作者：

Zakaryan, H. A. ^{[1
]}

Aroutiounian, V. M. ^{[1
]}

机构：

[1] Yerevan State Univ, Yerevan, Armenia

来源：

JOURNAL OF CONTEMPORARY PHYSICS-ARMENIAN ACADEMY OF SCIENCES | 2017年 / 52卷 / 03期

关键词：

co-doped SnO2; defect; crystal structure; oxygen vacancy; electronic density of states; CRYSTAL-STRUCTURE PREDICTION; INITIO MOLECULAR-DYNAMICS; FILM GAS SENSORS; THIN-FILM; SNO2; NANOCOMPOSITE; SIMULATION; HYDROGEN; SURFACE; OXYGEN;

D O I：

10.3103/S1068337217030070

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The structure and defects of cobalt doped tin dioxide were investigated using the density functional theory and empirical force fields. The computations were carried out for different concentrations of cobalt (3.125, 6.25, 12.5, and 18.75 at%). It is shown that at the cobalt doping less than 4 at%, the oxygen vacancy occurs at the place of the oxygen bounded by cobalt. The electron density of states is computed when cobalt creates the states near a conduction band. By further increase in the cobalt concentration, the order of the structure begins to destroy.

引用

页码：227 / 233

页数：7

共 50 条

[1] Investigation of cobalt doped tin dioxide structure and defects: Density functional theory and empirical force fields
H. A. Zakaryan
V. M. Aroutiounian
Journal of Contemporary Physics (Armenian Academy of Sciences), 2017, 52 : 227 - 233
[2] Density functional theory investigation of surface defects in Sn-doped ZnO
Supatutkul, C.
Pramchu, S.
Jaroenjittichai, A. P.
Laosiritaworn, Y.
SURFACE & COATINGS TECHNOLOGY, 2016, 298 : 53 - 57
[3] Density functional theory investigation of surface defects in Sn-doped ZnO
Supatutkul, C.
Pramchu, S.
Jaroenjittichai, A. P.
Laosiritaworn, Y.
SURFACE & COATINGS TECHNOLOGY, 2016, 306 : 364 - 368
[4] Hybrid method for solutes in complex solvents: Density functional theory combined with empirical force fields
J Chem Phys, 21 (10452):
[5] A hybrid method for solutes in complex solvents: Density functional theory combined with empirical force fields
Eichinger, M
Tavan, P
Hutter, J
Parrinello, M
JOURNAL OF CHEMICAL PHYSICS, 1999, 110 (21): : 10452 - 10467
[6] Anharmonic force fields from density functional theory
Dressler, S
Thiel, W
CHEMICAL PHYSICS LETTERS, 1997, 273 (1-2) : 71 - 78
[7] Density functional theory investigation of cobalt siting in ferrierite
McMillan, SA
Broadbelt, LJ
Snurr, RQ
JOURNAL OF PHYSICAL CHEMISTRY B, 2002, 106 (42): : 10864 - 10872
[8] Study of hafnium defects in silicon dioxide using density functional theory
Denice, Diana
Arya, A.
Kumar, Manoj
Vinod, Gopika
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 2024, 174
[9] Density functional investigation of the electronic structure of cobalt phthalocyanine monolayer
Bialek, Beata
Kim, In Gee
Lee, Jae Il
THIN SOLID FILMS, 2006, 513 (1-2) : 110 - 113
[10] Anharmonic force fields and thermodynamic functions using density functional theory
Boese, AD
Klopper, W
Martin, JML
MOLECULAR PHYSICS, 2005, 103 (6-8) : 863 - 876

← 1 2 3 4 5 →