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Using the first-principles method based on the density functional theory, we study the doping effect of B impurity in HgCdTe (MCT).We find that the most stable configuration of the impurity is at the B hexagonal interstitial position, rather than at the in-situ substitution. The electronic structures and the density of states of B hexagonal interstitial doped MCT are systematically investigated. Near neighbour (NN) and next-near-neighbor (NNN) atoms around the B impurity are obviously relaxed. The relaxation induces the breaking of NN Te-Hg covalent bond. Moreover, B hexagonal interstitial behaves as triple n-type dopant. The charged state analysis indicates that Bih(2Hg1Cd) with three positive charges is most stable and forms an effecient donor. However, as long as the Hg vacancy exists, complex impurity between Hg vacancy and B impurity can be easily formed, its binding energy reaches up to 0.96 eV. Such complex behaves as single n-type dopant. Considering radiation damage of B ion implantation, the complex is a main factor restricting the activation of B ion in MCT.
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Keywords:
- mercury cadmium telluride(MCT) /
- B doping /
- formation energy /
- first-principles study
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[2] SunL Z, Chen X S, Zhou X H 2005 Acta Phys. Sin. 54 4(in Chinese)[孙立忠,陈效双,周孝好 2005 物理学报 54 4]
[3] Han J L, Sun L Z, Chen X S, Lu W, Zhong J X 2010 Acta Phys. Sin. 59 2(in Chinese)[韩金良,孙立忠,陈效双,陆卫,钟建新 2010 物理学报 59 2]
[4] Neumark G F 1997 Mater. Sci. Eng. R 21 1
[5] Wei S H, Zhang S B 2002 Phys. Rev. B 66 155211
[6] Shao J, Lü X, Guo S L, Lu W 2009 Phys. Rev. B 80 155125
[7] Tennant W E, Cockrum C A, Giplin J B, Kinch M A, Reine M A, Ruth R P, Vac J 1992 Sci. Technol. B 10 1359
[8] Huang S H, He J F, Chen J C, Lei C H 2001 Chinese Journal of Semiconductors 22 2(in Chinese)[黄仕华,何景福,陈建才,雷春红 2001 半导体学报 22 5]
[9] Yue F Y, Chen L, Li YW, Hu Z G, Sun L, Yang P X, Chu J H 2010 Chin. Phys. B 19 11 117106
[10] Berding M A, Sher A, Chen A B 1990 J. Appl. Phys. 68 5064
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[13] Chen G B, Li Z F, Cai W Y, He L, Hu X N, Lu W, Shen X C 2003 Acta Phys. Sin 52 6(in Chinese)[陈贵宾,李志锋,蔡炜颖,何力,胡晓宁,陆卫,沈学础 2003 物理学报 52 6]
[14] Destefans G L 1983 Nucl. Instr. Methods 209/210 567
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[19] Manchanda R, Sharma R K, Malik A, Pal R, Dhaul A, Dutt M B, Basu P K, Thakur O P 2007 J. Appl. Phys. 101 116102
[20] Kumar R, Dutt M B, Nath R, Chander R, Gupta S C 1990 J. Appl. Phys. 68 5564
[21] Baars J, Hurrle A, Rothemund W, Fritzsche C R, Jakobus T 1982 J. Appl. Phys. 53 1461
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[26] Conway K L, OpydWG, GreinerME, Gibbons J F, Sigmon TW, Bubulac L O 1982 Appl. Phys. Lett. 41 750
[27] Bubulac L O 1985 Appl. Phys. Lett. 46 976
[28] Bubulac L O 1988 J. Cryst. Growth 86 723
[29] Wu T B, Lam K Y, Chiang C D, Gong J, Yang S J 1988 J. Appl. Phys. 63 4986
[30] Talipov N Kh, Ovsyuk V N, Remesnik V G, Vasilyev V V 1997 Mater. Sci. and Eng. B 44 266
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[33] Sun L Z, Chen X S, Zhao J J 2007 Phys. Rev. B 76 045219
[34] Zhang S B, Northrup J E 1991 Phys. Rev. B 67 2339
[35] Pöykkö S, Chadi D J 1999 Phys. Rev. Lett. 83 1231
[36] Makov G, Payne M C 1995 Phys. Rev. B 51 4014
[37] Tanaka T, Matsunaga K, Ikuhara Y, Yamamoto T 2003 Phys. Rev. B 68 205213
[38] Blochl P E, Jepsen Q, Andersen O K 1994 Phys. Rev. B 49 16223
[39] Becke A D, Edgecombe K E 1990 J. Chem. Phys. 92 5397
[40] Wei S H, Zunger A 1991 Phys. Rev. B 43 1662
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[1] Chen G B, Lu W, Cai W Y 2004 Acta Phys. Sin. 53 3(in Chinese)[陈贵宾,陆卫,蔡炜颖 2004 物理学报 53 3]
[2] SunL Z, Chen X S, Zhou X H 2005 Acta Phys. Sin. 54 4(in Chinese)[孙立忠,陈效双,周孝好 2005 物理学报 54 4]
[3] Han J L, Sun L Z, Chen X S, Lu W, Zhong J X 2010 Acta Phys. Sin. 59 2(in Chinese)[韩金良,孙立忠,陈效双,陆卫,钟建新 2010 物理学报 59 2]
[4] Neumark G F 1997 Mater. Sci. Eng. R 21 1
[5] Wei S H, Zhang S B 2002 Phys. Rev. B 66 155211
[6] Shao J, Lü X, Guo S L, Lu W 2009 Phys. Rev. B 80 155125
[7] Tennant W E, Cockrum C A, Giplin J B, Kinch M A, Reine M A, Ruth R P, Vac J 1992 Sci. Technol. B 10 1359
[8] Huang S H, He J F, Chen J C, Lei C H 2001 Chinese Journal of Semiconductors 22 2(in Chinese)[黄仕华,何景福,陈建才,雷春红 2001 半导体学报 22 5]
[9] Yue F Y, Chen L, Li YW, Hu Z G, Sun L, Yang P X, Chu J H 2010 Chin. Phys. B 19 11 117106
[10] Berding M A, Sher A, Chen A B 1990 J. Appl. Phys. 68 5064
[11] Brding M A, van Schilfgaarde M, Sher A 1994 Phys. Rev. B 50 1519
[12] Reine M B, Sood A K, Tredwell T J 1981 Semiconductors and Semimetals vol 18 ed Willardson R K and Beer A C(Now York:Academic) p246
[13] Chen G B, Li Z F, Cai W Y, He L, Hu X N, Lu W, Shen X C 2003 Acta Phys. Sin 52 6(in Chinese)[陈贵宾,李志锋,蔡炜颖,何力,胡晓宁,陆卫,沈学础 2003 物理学报 52 6]
[14] Destefans G L 1983 Nucl. Instr. Methods 209/210 567
[15] Destefanis G L 1988 J. Cryst. Growth 86 700
[16] Kim Y H, Kim T S, Redfern D A, Musca C A, Lee H C, Kim C K 2000 J. Electron. Mater. 29 6
[17] White J, Pal R, Dell J M, Musca C A, Antoszewski J, Faraone L, Burke P 2001 J. Electron. Mater. 30 6
[18] Golding T D, Hellmer R, Bubulac L, Dinan J H,Wang L, ZhaoW, Carmody M, Sankur H O, Edwall D 2006 J. Ele-ctron. Mater. 35 6
[19] Manchanda R, Sharma R K, Malik A, Pal R, Dhaul A, Dutt M B, Basu P K, Thakur O P 2007 J. Appl. Phys. 101 116102
[20] Kumar R, Dutt M B, Nath R, Chander R, Gupta S C 1990 J. Appl. Phys. 68 5564
[21] Baars J, Hurrle A, Rothemund W, Fritzsche C R, Jakobus T 1982 J. Appl. Phys. 53 1461
[22] Bahir G, Kalish R, Nemirovsky Y 1982 Appl. Phys. Lett. 41 1057
[23] Kao T M, Sigmon T W 1986 Appl. Phys. Lett. 49 464
[24] Kao TW, Sigmon TW, Bubulac L O 1987 J. Vac. Sci. Technol. A 5 3175
[25] Kao T M, Sigmon T W 1987 Nucl. Instr. and Methods in Phys.Res. B 21 578
[26] Conway K L, OpydWG, GreinerME, Gibbons J F, Sigmon TW, Bubulac L O 1982 Appl. Phys. Lett. 41 750
[27] Bubulac L O 1985 Appl. Phys. Lett. 46 976
[28] Bubulac L O 1988 J. Cryst. Growth 86 723
[29] Wu T B, Lam K Y, Chiang C D, Gong J, Yang S J 1988 J. Appl. Phys. 63 4986
[30] Talipov N Kh, Ovsyuk V N, Remesnik V G, Vasilyev V V 1997 Mater. Sci. and Eng. B 44 266
[31] Lanir M,Wang C C, Vanderwyck A H B 1978 in IEDM Tech. Dig. p421
[32] Perdew J P, Burkeand K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[33] Sun L Z, Chen X S, Zhao J J 2007 Phys. Rev. B 76 045219
[34] Zhang S B, Northrup J E 1991 Phys. Rev. B 67 2339
[35] Pöykkö S, Chadi D J 1999 Phys. Rev. Lett. 83 1231
[36] Makov G, Payne M C 1995 Phys. Rev. B 51 4014
[37] Tanaka T, Matsunaga K, Ikuhara Y, Yamamoto T 2003 Phys. Rev. B 68 205213
[38] Blochl P E, Jepsen Q, Andersen O K 1994 Phys. Rev. B 49 16223
[39] Becke A D, Edgecombe K E 1990 J. Chem. Phys. 92 5397
[40] Wei S H, Zunger A 1991 Phys. Rev. B 43 1662
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