Theoretical Study of the Electronic Structures of Li-doped ZnO

被引：2

作者：

Wan, Qixin ^{[1
]}

Chen, Jiayi ^{[2
]}

Xiong, Zhihua ^{[1
]}

Li, Dongmei ^{[1
]}

Shao, Bilin ^{[1
]}

Liu, Guodong ^{[1
]}

机构：

[1] Jiangxi Sci & Technol Normal Univ, Key Lab Optoelect & Commun Jiangxi Prov, Nanchang 330013, Peoples R China

[2] Jiangxi Tech Coll, Nanchang 330200, Jiangxi, Peoples R China

来源：

ADVANCED ENGINEERING MATERIALS II, PTS 1-3 | 2012年 / 535-537卷

关键词：

Li; electronic structures; first-principles; ZnO; P-TYPE ZNO; THIN-FILMS; FABRICATION; CONDUCTION; RESONANCE; DONORS;

D O I：

10.4028/www.scientific.net/AMR.535-537.214

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The first-principles with pseudopotentials method based on the density functional theory was applied to calculate the geometric structure, the formation energy of impurities and the electronic structure of Li-doped ZnO. In the system of Li-doped ZnO, Li-Zn, can not result in lattice distortion. In contrast with that case, Li-O and Li-i result in lattice distortion after Li doping in ZnO. In Li-doped ZnO, Li-O is the most unstable than the other cases. Simultaneously, Li-i is more stable than Li-Zn according to that Li-i has smaller formation energy. Furthermore, the electronic structure of Li-doped ZnO indicates that that Li-Zn behaves as acceptor, while Li-i behaves as donor. In conclusion, in Li-doped ZnO, Li-i is always in the system to compensate the acceptor. Singly doping Li in ZnO is difficult to gain p-ZnO for the self-compensation. The results are in good agreement with other calculated and experimental results.

引用

页码：214 / +

页数：2

共 23 条

[1] OPTICALLY DETECTED MAGNETIC-RESONANCE AND OPTICALLY DETECTED ENDOR OF SHALLOW INDIUM DONORS IN ZNO [J].

BLOCK, D ;

HERVE, A ;

COX, RT .

PHYSICAL REVIEW B, 1982, 25 (09) :6049-6052

[2] Role of embedded clustering in dilute magnetic semiconductors: Cr doped GaN [J].

Cui, XY ;

Medvedeva, JE ;

Delley, B ;

Freeman, AJ ;

Newman, N ;

Stampfl, C .

PHYSICAL REVIEW LETTERS, 2005, 95 (25)

[3] New insights into the role of native point defects in ZnO [J].

Janotti, A ;

Van de Walle, CG .

JOURNAL OF CRYSTAL GROWTH, 2006, 287 (01) :58-65

[4] p-type electrical conduction in ZnO thin films by Ga and N codoping [J].

Joseph, M ;

Tabata, H ;

Kawai, T .

JAPANESE JOURNAL OF APPLIED PHYSICS PART 2-LETTERS & EXPRESS LETTERS, 1999, 38 (11A) :L1205-L1207

[5] ELECTRON SPIN RESONANCE STUDIES OF DONORS AND ACCEPTORS IN ZNO [J].

KASAI, PH .

PHYSICAL REVIEW, 1963, 130 (03) :989-&

[6] Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set [J].

Kresse, G ;

Furthmuller, J .

COMPUTATIONAL MATERIALS SCIENCE, 1996, 6 (01) :15-50

[7] Possible p-type doping with group-I elements in ZnO -: art. no. 115210 [J].

Lee, EC ;

Chang, KJ .

PHYSICAL REVIEW B, 2004, 70 (11) :115210-1

[8] Electrical properties of bulk ZnO [J].

Look, DC ;

Reynolds, DC ;

Sizelove, JR ;

Jones, RL ;

Litton, CW ;

Cantwell, G ;

Harsch, WC .

SOLID STATE COMMUNICATIONS, 1998, 105 (06) :399-401

[9] As-doped p-type ZnO produced by an evaporation/sputtering process [J].

Look, DC ;

Renlund, GM ;

Burgener, RH ;

Sizelove, JR .

APPLIED PHYSICS LETTERS, 2004, 85 (22) :5269-5271

[10] p-type ZnO films deposited by DC reactive magnetron sputtering at different ammonia concentrations [J].

Lu, JG ;

Zhang, YZ ;

Ye, ZZ ;

Wang, L ;

Zhao, BH ;

Huang, JY .

MATERIALS LETTERS, 2003, 57 (22-23) :3311-3314

← 1 2 3 →