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The formation model of hydroxyl group in silica glass is studied by first-principles calculations combined with coupling plane wave pseudo-potential method. The electronic structures and optical properties of silica glass with and without hydroxyl group are systematically calculated, including electronic densities of states, charge difference densities, Bader charge, etc. And optical transition models are analyzed. Our results show that three-fold coordinated silicon in silica glass induces two defect energy levels in forbidden gap, which are at 7.8 eV and 8.8 eV, respectively. Also, we find that H atom can interact with five-fold coordinated Si and forms hydroxyl group, and causes the three-fold coordinated silicon atom to change from sp2 hybridization to sp3 hybridization. Such a kind of hydroxyl group influences the electronic structure and optical properties of silica glass, by forming a half-occupied electronic state at Fermi level, and also by generating an optical transition, of which the excitation energy is 6.2 eV.
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Keywords:
- silica glass /
- hydroxyl group /
- first principles /
- electronic structure
[1] Moses E I 2004 Proc. SPIE 5341 13
[2] Andr’e M L, Decroisette M 1998 Europhys. News 6 235
[3] Liu H J, Wang F R, Luo Q, Zhang Z, Huang J, Zhou X D, Jiang X D, Wu W D, Zheng W G 2012 Acta Phys. Sin. 61 076103 (in Chinese) [刘红婕, 王凤蕊, 罗青, 张振, 黄进, 周信达, 蒋晓东, 吴卫东, 郑万国 2012 61 076103]
[4] Salleo A, Taylor S T, Martin M C Panero W R, Jeanloz R, Sands T, Génin F Y 2003 Nat. Mater. 2 796
[5] Salleo A, Sands T, Génin F Y 2000 Appl. Phys. A 71 601
[6] Wang F R, Huang J, Liu H J, Zhou X D, Jiang X D, Wu W D, Zhen W G 2010 Acta Phys. Sin. 59 5122 (in Chinese) [王凤蕊, 黄进, 刘红婕, 周信达, 蒋晓东, 吴卫东, 郑万国 2010 59 5122]
[7] Skuja L 1998 J. Non-Cryst. Solids 239 16
[8] Skuja L 2001 Proc. SPIE 4347 155
[9] Weeks R A 1956 J. Appl. Phys. 27 1376
[10] Griscom D L, Friebele E J 1986 Phys. Rev. B 34 7524
[11] Lu Z Y, Nicklaw C J, Fleetwood D M, Schrimpf R D, Pantelides S T 2002 Phys. Rev. Lett. 89 285505
[12] Devine R A B, Arndt J 1989 Phys. Rev. B 39 5312
[13] Radzig V A, Bagratashvili V N, Tsypina S I Chernov P V, Rybaltovskii A O 1995 J. Phys. Chem. 99 6640
[14] Sempolinski D R, Seward T P, Smith C, Borrelli N, Rosplock C 1996 J. Non-Cryst. Solids 203 69
[15] Shimbo M, Nakajima T, Tsuji N, Kakuno T, Obara T 1999 J. Appl. Phys. 38 L848
[16] Oto M, Kikugawa S, Miura T, Hirano M, Hosono H 2004 J. Non-Cryst. Solids 349 133
[17] Hosono H, Abe Y, Imagawa H, Imai H, Arai K 1991 Phys. Rev. B 44 12043
[18] Imai H, Arai K, Hosono H, Abe Y, Arai T, Imagawa H 1991 Phys. Rev. B 44 4812
[19] Stone J 1987 J. Lightwave Technol. 5 712
[20] Schmidt B C, Holtz F M, Beny J M 1998 J. Non-Cryst. Solids 240 91
[21] Ikuta Y, Kajihara K, Hirano M, Hosono H 2004 Appl. Opt. 43 2332
[22] Yokozawa A, Miyamoto Y 1997 Phys. Rev. B 55 13783
[23] BlochlP E 2000 Phys. Rev. B 62 6158
[24] Godet J, Pasquarello A 2005 Microelectr. Engineer. 80 288
[25] Pacchioni G, Ferrario R 1998 Phys. Rev. B 58 6090
[26] Giordano L, Sushko P V, Pacchioni G, Shluger A L 2007 Phys. Rev. B 75 024109
[27] Donadio D, Bernasconi M, Boero M 2001 Phys. Rev. Lett. 87 195504
[28] Sarnthein J, Pasquarello A, Car R 1995 Phys. Rev. B 52 12690
[29] Munetoh S, Motooka T, Moriguchib K, Shintani A 2007 Comput. Mater. Sci. 39 334
[30] Johnson P A V, Wright A C, Sinclair R N 1983 J. Non-Cryst. Solids 58 109
[31] Dupree R, Pettifer R F 1991 Nature 308 523
[32] Paier J, Marsman M, Hummer K, Kresse G, Gerber I C, Angyan J G 2006 J. Chem. Phys. 125 249901
[33] Deák P, Aradi B, Frauenheim T, Janzén E, Gali A 2010 Phys. Rev. B 81 153203
[34] Martin-Samos L, Bussi G, Ruini A, Molinari E 2010 Phys. Rev. B 81 081202
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[1] Moses E I 2004 Proc. SPIE 5341 13
[2] Andr’e M L, Decroisette M 1998 Europhys. News 6 235
[3] Liu H J, Wang F R, Luo Q, Zhang Z, Huang J, Zhou X D, Jiang X D, Wu W D, Zheng W G 2012 Acta Phys. Sin. 61 076103 (in Chinese) [刘红婕, 王凤蕊, 罗青, 张振, 黄进, 周信达, 蒋晓东, 吴卫东, 郑万国 2012 61 076103]
[4] Salleo A, Taylor S T, Martin M C Panero W R, Jeanloz R, Sands T, Génin F Y 2003 Nat. Mater. 2 796
[5] Salleo A, Sands T, Génin F Y 2000 Appl. Phys. A 71 601
[6] Wang F R, Huang J, Liu H J, Zhou X D, Jiang X D, Wu W D, Zhen W G 2010 Acta Phys. Sin. 59 5122 (in Chinese) [王凤蕊, 黄进, 刘红婕, 周信达, 蒋晓东, 吴卫东, 郑万国 2010 59 5122]
[7] Skuja L 1998 J. Non-Cryst. Solids 239 16
[8] Skuja L 2001 Proc. SPIE 4347 155
[9] Weeks R A 1956 J. Appl. Phys. 27 1376
[10] Griscom D L, Friebele E J 1986 Phys. Rev. B 34 7524
[11] Lu Z Y, Nicklaw C J, Fleetwood D M, Schrimpf R D, Pantelides S T 2002 Phys. Rev. Lett. 89 285505
[12] Devine R A B, Arndt J 1989 Phys. Rev. B 39 5312
[13] Radzig V A, Bagratashvili V N, Tsypina S I Chernov P V, Rybaltovskii A O 1995 J. Phys. Chem. 99 6640
[14] Sempolinski D R, Seward T P, Smith C, Borrelli N, Rosplock C 1996 J. Non-Cryst. Solids 203 69
[15] Shimbo M, Nakajima T, Tsuji N, Kakuno T, Obara T 1999 J. Appl. Phys. 38 L848
[16] Oto M, Kikugawa S, Miura T, Hirano M, Hosono H 2004 J. Non-Cryst. Solids 349 133
[17] Hosono H, Abe Y, Imagawa H, Imai H, Arai K 1991 Phys. Rev. B 44 12043
[18] Imai H, Arai K, Hosono H, Abe Y, Arai T, Imagawa H 1991 Phys. Rev. B 44 4812
[19] Stone J 1987 J. Lightwave Technol. 5 712
[20] Schmidt B C, Holtz F M, Beny J M 1998 J. Non-Cryst. Solids 240 91
[21] Ikuta Y, Kajihara K, Hirano M, Hosono H 2004 Appl. Opt. 43 2332
[22] Yokozawa A, Miyamoto Y 1997 Phys. Rev. B 55 13783
[23] BlochlP E 2000 Phys. Rev. B 62 6158
[24] Godet J, Pasquarello A 2005 Microelectr. Engineer. 80 288
[25] Pacchioni G, Ferrario R 1998 Phys. Rev. B 58 6090
[26] Giordano L, Sushko P V, Pacchioni G, Shluger A L 2007 Phys. Rev. B 75 024109
[27] Donadio D, Bernasconi M, Boero M 2001 Phys. Rev. Lett. 87 195504
[28] Sarnthein J, Pasquarello A, Car R 1995 Phys. Rev. B 52 12690
[29] Munetoh S, Motooka T, Moriguchib K, Shintani A 2007 Comput. Mater. Sci. 39 334
[30] Johnson P A V, Wright A C, Sinclair R N 1983 J. Non-Cryst. Solids 58 109
[31] Dupree R, Pettifer R F 1991 Nature 308 523
[32] Paier J, Marsman M, Hummer K, Kresse G, Gerber I C, Angyan J G 2006 J. Chem. Phys. 125 249901
[33] Deák P, Aradi B, Frauenheim T, Janzén E, Gali A 2010 Phys. Rev. B 81 153203
[34] Martin-Samos L, Bussi G, Ruini A, Molinari E 2010 Phys. Rev. B 81 081202
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