First-principles calculations of Ti/N-codoping effect on electronic structures and optical properties of SiO2

被引：0

作者：

Hu, Peng ^{[2
]}

Dai, Wei ^{[1
]}

机构：

[1] Hubei Polytech Univ, Sch Econ & Management, Huangshi 435003, Peoples R China

[2] Hubei Polytech Univ, Sch Math & Phys, Huangshi 435003, Peoples R China

来源：

JOURNAL OF OPTOELECTRONICS AND ADVANCED MATERIALS | 2012年 / 14卷 / 11-12期

关键词：

First-principles; Ti/N; Electronic structure; Optical properties; Codoping; MOLECULAR-DYNAMICS; COMPUTER-SIMULATION; AB-INITIO; BIALO3; ND;

D O I：

暂无

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The electronic structures and optical properties of varies Ti/N-codoping SiO2 are investigated for the first time using the first principles calculations based on density functional theory (DFT). The results indicate the introduction of doped ions reduce the band gap compared to the SiO2 system, nearly by 1.4 eV on average, which may be partly attributed to the unoccupied N 2p states and the hybridization of Si 3s, 3p with N 2p and 0 2p states. So Ti and N atoms may be possible doped elements for improving the optical properties of SiO2 system.

引用

页码：983 / 990

页数：8

共 50 条

[41] The First-principles Calculations of the Electronic Structures and Optical Properties of Ⅱ-Ⅲ2-Ⅵ4(Ⅱ = Zn, Cd;Ⅲ = In;Ⅵ = Se, Te)
丁开宁
李玉璐
章永凡
Chinese Journal of Structural Chemistry, 2014, 33 (04) : 519 - 527
[42] First-principles calculations of electronic and thermodynamic properties of cubic structures of NdTe
Mogulkoc, Y.
Ciftci, Y. O.
Colakoglu, K.
JOURNAL OF OPTOELECTRONICS AND ADVANCED MATERIALS, 2014, 16 (5-6): : 529 - 535
[43] First-principles calculations of electronic and thermodynamic properties of cubic structures of NdTe
Mogulkoc, Y. (mogulkoc@eng.ankara.edu.tr), 1600, National Institute of Optoelectronics (16): : 5 - 6
[44] First-principles study on electronic structures and optical properties of CdSe
Zhang, Fuchun
Cui, Hongwei
Ruan, Xingxiang
Zhang, Weihu
Energy Education Science and Technology Part A: Energy Science and Research, 2014, 32 (06): : 7237 - 7244
[45] The stability, mechanical properties, electronic structures and thermodynamic properties of (Ti, Nb)C compounds by first-principles calculations
Shuting Sun
Hanguang Fu
Jian Lin
Gencai Guo
Yongping Lei
Ruzhi Wang
Journal of Materials Research, 2018, 33 : 495 - 506
[46] The stability, mechanical properties, electronic structures and thermodynamic properties of (Ti, Nb)C compounds by first-principles calculations
Sun, Shuting
Fu, Hanguang
Lin, Jian
Guo, Gencai
Lei, Yongping
Wang, Ruzhi
JOURNAL OF MATERIALS RESEARCH, 2018, 33 (04) : 495 - 506
[47] Structures and Electronic Properties of TinV (n=1-16) Clusters: First-Principles Calculations
Rodriguez-Kessler, P. L.
Rodriguez-Dominguez, A. R.
JOURNAL OF PHYSICAL CHEMISTRY A, 2016, 120 (15): : 2401 - 2407
[48] First-principles calculations to investigate structural, electronic and optical properties of (BeTe)n/(CdS)n superlattices
Djoudi, L.
Merabet, M.
Boucharef, M.
Benalia, S.
Rached, D.
SUPERLATTICES AND MICROSTRUCTURES, 2014, 75 : 233 - 244
[49] First-Principles Calculation of Electronic Structures and Optical Properties of Mg-Ti-H System
Du Xiaoming
Li Wuhui
Wu Erdong
RARE METAL MATERIALS AND ENGINEERING, 2013, 42 (06) : 1215 - 1220
[50] First-principles calculations of mechanical, electronic and optical properties of a new imidooxonitridophosphate
Debbichi, M.
Alresheedi, F.
CHEMICAL PHYSICS, 2020, 538

← 1 2 3 4 5 →