ELECTRONIC STRUCTURE AND OPTICAL ABSORPTION OF N-DOPED ZnO

被引：1

作者：

Guo, Meili ^{[1
]}

Zhang, X. D. ^{[2
,3
]}

机构：

[1] Tianjin Inst Urban Construct, Dept Phys, Tianjin 300384, Peoples R China

[2] Chinese Acad Med Sci, Dept Hlth Phys, Inst Radiat Med, Tianjin 300192, Peoples R China

[3] Peking Union Med Coll, Tianjin 300192, Peoples R China

来源：

MODERN PHYSICS LETTERS B | 2009年 / 23卷 / 27期

关键词：

ZnO; total-energy pseudopotential method; density functional theory; electronic properties; optical properties; FILMS; DYNAMICS;

D O I：

10.1142/S0217984909021260

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

The plane-wave pseudopotential method, based on density functional theory (DFT), has been used to calculate the electronic and optical properties of pure ZnO and N-doped ZnO. The results of density of states (DOS) indicate that the band gap of N-doped ZnO decreases due to the increase of p states in the valence band. Meanwhile, the results of the imaginary part of dielectric function epsilon(2)(omega) reveal that the optical transit ion between O 2p states in the highest. valence hand and Zn 4s states in the lowest conduction band shifts to the low energy range due to N doping. The optical band gap of ZnO decreases from 3.2 to 2.2 eV after N doping.

引用

页码：3243 / 3251

页数：9

共 29 条

[1] Comparison of the electronic structures of Zn1-xCoxO and Zn1-xMgxO nanorods using x-ray absorption and scanning photoelectron microscopies [J].

Chiou, J. W. ;

Tsai, H. M. ;

Pao, C. W. ;

Kumar, K. P. Krishna ;

Ray, S. C. ;

Chien, F. Z. ;

Pong, W. F. ;

Tsai, M. -H. ;

Chen, C. -H. ;

Lin, H. -J. ;

Wu, J. J. ;

Yang, M. -H. ;

Liu, S. C. ;

Chiang, H. H. ;

Chen, C. W. .

APPLIED PHYSICS LETTERS, 2006, 89 (04)

[2] Local structure of condensed zinc oxide -: art. no. 104101 [J].

Decremps, F ;

Datchi, F ;

Saitta, AM ;

Polian, A ;

Pascarelli, S ;

Di Cicco, A ;

Itié, JP ;

Baudelet, F .

PHYSICAL REVIEW B, 2003, 68 (10)

[3] THE ELECTRICAL AND OPTICAL-PROPERTIES OF THE ZNO-SNO2 THIN-FILMS PREPARED BY RF MAGNETRON SPUTTERING [J].

ENOKI, H ;

NAKAYAMA, T ;

ECHIGOYA, J .

PHYSICA STATUS SOLIDI A-APPLIED RESEARCH, 1992, 129 (01) :181-191

[4] Optical properties of zinc oxynitride thin films [J].

Futsuhara, M ;

Yoshioka, K ;

Takai, O .

THIN SOLID FILMS, 1998, 317 (1-2) :322-325

[5]

FUTSUHARA M, 1996, P 3 AS PAC S PLASM S, V2, P511

[6] NORM-CONSERVING PSEUDOPOTENTIALS [J].

HAMANN, DR ;

SCHLUTER, M ;

CHIANG, C .

PHYSICAL REVIEW LETTERS, 1979, 43 (20) :1494-1497

[7] LDA and GGA calculations for high-pressure phase transitions in ZnO and MgO [J].

Jaffe, JE ;

Snyder, JA ;

Lin, ZJ ;

Hess, AC .

PHYSICAL REVIEW B, 2000, 62 (03) :1660-1665

[8] CHARACTERISTICS OF ZINC-OXIDE FILMS ON GLASS SUBSTRATES DEPOSITED BY RF-MODE ELECTRON-CYCLOTRON-RESONANCE SPUTTERING SYSTEM [J].

KADOTA, M ;

KASANAMI, T ;

MINAKATA, M .

JAPANESE JOURNAL OF APPLIED PHYSICS PART 1-REGULAR PAPERS SHORT NOTES & REVIEW PAPERS, 1993, 32 (5B) :2341-2345

[9] Lattice dynamics and hyperfine interactions in ZnO and ZnSe at high external pressures [J].

Karzel, H ;

Potzel, W ;

Kofferlein, M ;

Schiessl, W ;

Steiner, M ;

Hiller, U ;

Kalvius, GM ;

Mitchell, DW ;

Das, TP ;

Blaha, P ;

Schwarz, K ;

Pasternak, MP .

PHYSICAL REVIEW B, 1996, 53 (17) :11425-11438

[10] First-principles study of the wurtzite-to-rocksalt homogeneous transformation in ZnO: A case of a low-transformation barrier [J].

Limpijumnong, S ;

Jungthawan, S .

PHYSICAL REVIEW B, 2004, 70 (05) :054104-1

← 1 2 3 →