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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.
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Keywords:
- ZnTe /
- semiconductor doping /
- near-infrared /
- first-principles
[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 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 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 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 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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[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 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 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 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 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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