In掺杂ZnTe发光性能的第一性原理计算

令狐佳珺; 梁工英

doi:10.7498/aps.62.103102

摘要

利用基于密度泛函理论的第一性原理对In掺入ZnTe半导体后引入的各种缺陷进行了结构优化、能带和态密度分析及转换能级的计算. 计算结果表明: 掺杂后体系中主要存在两种缺陷, 一种是In原子替换了Zn原子的置换型缺陷; 另一种是由In替换Zn后再与临近的Zn空位形成的复合缺陷. 二者分别在导带底下方0.26 eV和价带顶上方0.33 eV的位置形成各自的转换能级. 电子在这两个转换能级之间跃迁辐射出的能量大小与实验测量到的能量大小相符, 解释了原本发绿光的ZnTe在掺入In后发出近红外光的根本原因.

关键词:

Abstract

First-principles theory is adopted to analyze the characteristics of defects in ZnTe induced by In doping. The geometry structures, formation energies, band structures, densities of states and transition levels of the defects are calculated. The results show that there are two kinds of major defects in In-doped ZnTe. One is the atomic substitution defect of Zn replaced by In, which gives rise to a transition level located at 2.6 eV beneath the conduction band. The other is a complex defect, consisting of one In substituting Zn and one nearby Zn vacancy, which results in a transition level 0.33 eV higher than the top level of valance band. Electron transition between these two transition levels can be regards as the origin of the near-infrared light observed experimentally in In-doped ZnTe.

Keywords:

作者及机构信息

1.
西安交通大学理学院, 西安 710049

Authors and contacts

1.
School of Science, Xi’an Jiaotong University, Xi’an 710049, China

参考文献

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施引文献

[1]	Jobsis F F 1977 Science 198 1264
[2]	Hebdeny J C, Arridge S R, Delpy D T 1997 Phys. Med. Biol. 42 825
[3]	Gibson A P, Hebden J C, Arridge S R 2005 Phys. Med. Biol. 50 R1
[4]	Franceschini M A, Boas D A 2004 Neuro Image 21 372
[5]	Colak S B, van der Mark M B, Hooft G W, Hoogenraad J H, van der Linden E S, Kuijpers F A 1999 J. Select. Topics in Quantum Electron. 5 1143
[6]	Hines M A, Scholes G D 2003 Adv. Mater. 15 1844
[7]	Maestro L M, Ramirez-Hernandez J E, Bogdan N, Capobianco J A, Vetrone F, Garcia Sole J, Jaque D 2012 Nanoscale 4 298
[8]	Zhou W C, Tang D S, Pan A L, Zhang Q L, Wan Q, Zou B S 2011 J. Phys. Chem. C 115 1415
[9]	Haase M A, Qiu J, DePuydt J M, Cheng H 1991 Appl. Phys. Lett. 59 1272
[10]	Pan A L, Liu R B, Zhang Q L, Wan Q, He P B, Zacharias M, Zou B S 2007 J. Phys. Chem. C 111 14253
[11]	Pan A L, Liu D, Liu R B, Wang F F, Zhu X, Zou B S 2005 Small 1 980
[12]	Singh A, Li X Y, Protasenko V, Galantai G, Kuno M, Xing H, Jena D 2007 Nano Lett. 7 2999
[13]	Liu R, Gu C M, He L R, Wu S, Shen W Z 2004 Acta Phys. Sin. 53 1217 (in Chinese) [刘锐, 顾春明, 贺莉蓉, 吴森, 沈文忠 2004 物理学报 53 1217]
[14]	Sato K, Asahi T, Hanafusa M, Noda A, Arakawa A, Uchida M, Oda O, Yamada Y, Taguchi T 2000 Phys. Stat. Sol. A 180 267
[15]	Bozzini B, Bader M A, Cavallotti P L, Cerri E, Lenardi C 2000 Thin Solid Films 361 388
[16]	Huang D, Shao Z Y, Chen D H, Guo J, Li G X 2008 Acta Phys. Sin. 57 1078 (in Chinese) [黄丹, 邵元智, 陈弟虎, 郭进, 黎光旭2008物理学报 57 1078]
[17]	Bi Y J, Guo Z Y, Sun H Q, Lin Z, Dong Y C 2008 Acta Phys. Sin. 57 7800 (in Chinese) [毕艳军, 郭志友, 孙慧卿, 林竹, 董玉成 2008物理学报 57 7800]
[18]	Lee G D, Lee M H, Ihm J 1995 Phys. Rev. B 52 1459
[19]	Anisimov V I, Solovyev I V, Korotin M A 1993 Phys. Rev. B 48 16929
[20]	Chen K, Fan G H, Zhang Y 2008 Acta Phys. Sin. 57 1054 (in Chinese) [陈琨, 范广涵, 章勇 2008 物理学报 57 1054]
[21]	Dudarev S L, Botton G A, Savrasov S Y, Humphreys C J, Sutton A P 1998 Phys. Rev. B 57 1505
[22]	Shimazaki T, Asai Y 2010 J. Chem. Phys. 132 224105
[23]	Karazhanov S Z, Ravindran P, Kjekhus A, Fjellvåg H, Grossner U, Svensson B G 2006 J. Cryst. Growth 287 162
[24]	Weast R C, Astle M J, Beyer W H 1988 CRC Handbook of Chemistry and Physics (1st Ed.) (Boca Raton, FL: CRC Press) p46
[25]	Komsa H P, Pasquarello A 2010 Appl. Phys. Lett. 97 191901
[26]	Watkins G D 1996 J. Cryst. Growth 159 338
[27]	Ribeiro C A, Pautrat J L 1973 Solid State Commun. 13 589

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