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Phase transition, electronic and optical properties of Si3N4 new phases at high pressure with density functional theory

Yu Ben-Hai Chen Dong

Phase transition, electronic and optical properties of Si3N4 new phases at high pressure with density functional theory

Yu Ben-Hai, Chen Dong
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  • Characteristics of the hexagonal polymorph Si3N4 i.e., phase transition, electronic and optical properties (band structure, dielectric function, reflectivity and energy loss function) are investigated by the first-principles pseudo-potential method. The results suggest that it is feasible that the P6 transition takes place at room temperature. The critical pressures of the P6 and P6 transformations are 42.9 and 47.7~GPa, respectively. The phase transition from P6 is accompanied by the volume shrinkage. The calculated results also show that the P6 and P6' phases belong to direct bandgap and indirect bandgap semiconductors, respectively. The calculated band gaps are 4.98 and 4.01 eV for the P6 and P6' phases, respectively. Besides, the static dielectric constants are also obtained. The reflectivity shows that the two phases can serve as the shielding and detecting devices for ultraviolet radiation and they have optical transparent behaviors in the visible light region.
    • Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. U1204501, 11105115, 11304141), the Project of Basic and Advanced Technology of Henan Province of China (Grant No. 112300410021), and the Key Project of Science and Technology Research Program of Henan Educational Committee, China (Grant No. 12A140010).
    [1]

    Liu A Y, Cohen M L 1990 Phys. Rev. B 41 10727

    [2]

    Ding W, Liu Y, Zhang Y, Guo J, Zuo Y, Cheng B, Yu J, Wang Q 2009 Chin. Phys. B 18 3044

    [3]

    Ching W Y, Xu Y N, Gale J D, Rhle M 1998 J. Am. Ceram. Soc. 81 3189

    [4]

    Yashima M, Ando Y, Tabira Y 2007 J. Phys. Chem. 111 3609

    [5]

    Kocer C, Hirosaki N, Ogata S 2003 Phys. Rev. B 67 035210

    [6]

    Zerr A, Miehe G, Serghiou G, Schwarz M, Kroke E, Riedel R, Fueβ H, Kroll P, Boehler R 1999 Nature 400 340

    [7]

    Kroll P, von Appen J 2001 Phys. Stat. Sol. B 226 R6

    [8]

    Kroll P 2003 J. Solid State Chem. 176 530

    [9]

    Ching W Y, Mo S D, Ouyang L Z, Rulis P 2002 J. Am. Ceram. Soc. 85 75

    [10]

    Danilenko N V, Oleinik G S, Dobrovol'skii V D, Britun V F, Semenenko N P 1992 Sov. Powder Metal. Met. Ceram. 31 1035

    [11]

    Lee D D, Kang S J L, Petzow G, Yoon D N 2005 J. Am. Ceram. Soc. 73 767

    [12]

    Jiang J Z, Kragh F, Frost D J, Ståhl K, Lindelov H 2001 J. Phys.: Condens. Matter 13 L515

    [13]

    Kuwabara A, Matsunaga K, Tanaka I 2008 Phys. Rev. B 78 064104

    [14]

    Xu B, Dong J J, McMillan P F, Shebanova O, Salamat A 2011 Phys. Rev. B 84 014113

    [15]

    Togo A, Kroll P 2008 J. Comput. Chem. 29 2255

    [16]

    Tatsumi K, Tanaka I, Adachi H 2002 J. Am. Ceram. Soc. 85 7

    [17]

    Yu B H, Chen D 2013 J. Alloys Compd. 581 747

    [18]

    Kohn W, Sham L J 1965 Phys. Rev. A 140 1133

    [19]

    von Lilienfeld O A, Tavernelli I, Rothlisberger U, Sebastiani D 2004 Phys. Rev. Lett. 93 153004

    [20]

    Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865

    [21]

    Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188

    [22]

    Pfrommer B G, Cote M, Louie S G, Cohen M L 1997 J. Comput. Phys. 131 233

    [23]

    Blanco M A, Francisco E, Luańa V 2004 Comput. Phys. Commun. 158 57

    [24]

    Flórez M, Recio J M, Francisco E, Blanco M A, Martin-Pendás A 2002 Phys. Rev. B 66 144112

    [25]

    Clausius R 1850 Ann. Phys. 155 500

    [26]

    Jiao Z Y, Guo Y L, Niu Y J, Zhang X Z 2013 Acta Phys. Sin. 62 073101 (in Chinese) [焦照勇, 郭永亮, 牛毅君, 张现周 2013 物理学报 62 073101]

    [27]

    Mori-Sanchez P, Cohen A J, Yang W 2008 Phys. Rev. Lett. 100 146401

    [28]

    Kresse G, Marsman M, Hintzsche L E, Flage-Larsen E 2012 Phys. Rev. B 85 045205

    [29]

    Xu Y N, Ching W Y 1995 Phys. Rev. B 51 17379

    [30]

    Ching W Y, Mo S D, Ouyang L Z 2001 Phys. Rev. B 63 245110

    [31]

    Pan H Z, Xu M, Zhu W J, Zhou H P 2006 Acta Phys. Sin. 55 3585 (in Chinese) [潘洪哲, 徐明, 祝文军, 周海平 2006 物理学报 55 3585]

    [32]

    de Krönig R L 1926 J. Opt. Soc. Am. 12 547

    [33]

    Ding Y C, Xu M, Shen Y B, Chen Q Y, Duan M Y 2007 J. Sichuan Norm. Univ. (Nat. Sci.) 30 755 (in Chinese) [丁迎春, 徐明, 沈益斌, 陈青云, 段满益 2007 四川师范大学学报 (自然科学版) 30 755]

    [34]

    Li X Z, Xie Q, Chen Q, Zhao F J, Cui D M 2010 Acta Phys. Sin. 59 2016 (in Chinese) [李旭珍, 谢泉, 陈茜, 赵凤娟, 崔冬萌 2010 物理学报 59 2016]

    [35]

    Allai D, Bouhemadou A, Bin-Omran S 2011 Compt. Mater. Sci. 51 194

    [36]

    Wang J, Li C M, Ao J, Li F, Chen Z Q 2013 Acta Phys. Sin. 62 087102 (in Chinese) [王瑨, 李春梅, 敖靖, 李凤, 陈志谦 2013 物理学报 62 087102]

  • [1]

    Liu A Y, Cohen M L 1990 Phys. Rev. B 41 10727

    [2]

    Ding W, Liu Y, Zhang Y, Guo J, Zuo Y, Cheng B, Yu J, Wang Q 2009 Chin. Phys. B 18 3044

    [3]

    Ching W Y, Xu Y N, Gale J D, Rhle M 1998 J. Am. Ceram. Soc. 81 3189

    [4]

    Yashima M, Ando Y, Tabira Y 2007 J. Phys. Chem. 111 3609

    [5]

    Kocer C, Hirosaki N, Ogata S 2003 Phys. Rev. B 67 035210

    [6]

    Zerr A, Miehe G, Serghiou G, Schwarz M, Kroke E, Riedel R, Fueβ H, Kroll P, Boehler R 1999 Nature 400 340

    [7]

    Kroll P, von Appen J 2001 Phys. Stat. Sol. B 226 R6

    [8]

    Kroll P 2003 J. Solid State Chem. 176 530

    [9]

    Ching W Y, Mo S D, Ouyang L Z, Rulis P 2002 J. Am. Ceram. Soc. 85 75

    [10]

    Danilenko N V, Oleinik G S, Dobrovol'skii V D, Britun V F, Semenenko N P 1992 Sov. Powder Metal. Met. Ceram. 31 1035

    [11]

    Lee D D, Kang S J L, Petzow G, Yoon D N 2005 J. Am. Ceram. Soc. 73 767

    [12]

    Jiang J Z, Kragh F, Frost D J, Ståhl K, Lindelov H 2001 J. Phys.: Condens. Matter 13 L515

    [13]

    Kuwabara A, Matsunaga K, Tanaka I 2008 Phys. Rev. B 78 064104

    [14]

    Xu B, Dong J J, McMillan P F, Shebanova O, Salamat A 2011 Phys. Rev. B 84 014113

    [15]

    Togo A, Kroll P 2008 J. Comput. Chem. 29 2255

    [16]

    Tatsumi K, Tanaka I, Adachi H 2002 J. Am. Ceram. Soc. 85 7

    [17]

    Yu B H, Chen D 2013 J. Alloys Compd. 581 747

    [18]

    Kohn W, Sham L J 1965 Phys. Rev. A 140 1133

    [19]

    von Lilienfeld O A, Tavernelli I, Rothlisberger U, Sebastiani D 2004 Phys. Rev. Lett. 93 153004

    [20]

    Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865

    [21]

    Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188

    [22]

    Pfrommer B G, Cote M, Louie S G, Cohen M L 1997 J. Comput. Phys. 131 233

    [23]

    Blanco M A, Francisco E, Luańa V 2004 Comput. Phys. Commun. 158 57

    [24]

    Flórez M, Recio J M, Francisco E, Blanco M A, Martin-Pendás A 2002 Phys. Rev. B 66 144112

    [25]

    Clausius R 1850 Ann. Phys. 155 500

    [26]

    Jiao Z Y, Guo Y L, Niu Y J, Zhang X Z 2013 Acta Phys. Sin. 62 073101 (in Chinese) [焦照勇, 郭永亮, 牛毅君, 张现周 2013 物理学报 62 073101]

    [27]

    Mori-Sanchez P, Cohen A J, Yang W 2008 Phys. Rev. Lett. 100 146401

    [28]

    Kresse G, Marsman M, Hintzsche L E, Flage-Larsen E 2012 Phys. Rev. B 85 045205

    [29]

    Xu Y N, Ching W Y 1995 Phys. Rev. B 51 17379

    [30]

    Ching W Y, Mo S D, Ouyang L Z 2001 Phys. Rev. B 63 245110

    [31]

    Pan H Z, Xu M, Zhu W J, Zhou H P 2006 Acta Phys. Sin. 55 3585 (in Chinese) [潘洪哲, 徐明, 祝文军, 周海平 2006 物理学报 55 3585]

    [32]

    de Krönig R L 1926 J. Opt. Soc. Am. 12 547

    [33]

    Ding Y C, Xu M, Shen Y B, Chen Q Y, Duan M Y 2007 J. Sichuan Norm. Univ. (Nat. Sci.) 30 755 (in Chinese) [丁迎春, 徐明, 沈益斌, 陈青云, 段满益 2007 四川师范大学学报 (自然科学版) 30 755]

    [34]

    Li X Z, Xie Q, Chen Q, Zhao F J, Cui D M 2010 Acta Phys. Sin. 59 2016 (in Chinese) [李旭珍, 谢泉, 陈茜, 赵凤娟, 崔冬萌 2010 物理学报 59 2016]

    [35]

    Allai D, Bouhemadou A, Bin-Omran S 2011 Compt. Mater. Sci. 51 194

    [36]

    Wang J, Li C M, Ao J, Li F, Chen Z Q 2013 Acta Phys. Sin. 62 087102 (in Chinese) [王瑨, 李春梅, 敖靖, 李凤, 陈志谦 2013 物理学报 62 087102]

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  • Received Date:  07 October 2013
  • Accepted Date:  07 November 2013
  • Published Online:  20 February 2014

Phase transition, electronic and optical properties of Si3N4 new phases at high pressure with density functional theory

  • 1. College of Physics and Electronic Engineering, Xinyang Normal University, Xinyang 464000, China
Fund Project:  Project supported by the National Natural Science Foundation of China (Grant Nos. U1204501, 11105115, 11304141), the Project of Basic and Advanced Technology of Henan Province of China (Grant No. 112300410021), and the Key Project of Science and Technology Research Program of Henan Educational Committee, China (Grant No. 12A140010).

Abstract: Characteristics of the hexagonal polymorph Si3N4 i.e., phase transition, electronic and optical properties (band structure, dielectric function, reflectivity and energy loss function) are investigated by the first-principles pseudo-potential method. The results suggest that it is feasible that the P6 transition takes place at room temperature. The critical pressures of the P6 and P6 transformations are 42.9 and 47.7~GPa, respectively. The phase transition from P6 is accompanied by the volume shrinkage. The calculated results also show that the P6 and P6' phases belong to direct bandgap and indirect bandgap semiconductors, respectively. The calculated band gaps are 4.98 and 4.01 eV for the P6 and P6' phases, respectively. Besides, the static dielectric constants are also obtained. The reflectivity shows that the two phases can serve as the shielding and detecting devices for ultraviolet radiation and they have optical transparent behaviors in the visible light region.

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