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

Yu Ben-Hai; Chen Dong

doi:10.7498/aps.63.047101

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.

Keywords:

Authors and contacts

1.
College of Physics and Electronic Engineering, Xinyang Normal University, Xinyang 464000, China
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).

References

[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]

Cited By

[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]	Li Yuan-Yuan, Hu Zhu-Bin, Sun Hai-Tao, Sun Zhen-Rong. Density functional theory studies on the excited-state properties of Bilirubin molecule. Acta Physica Sinica, 2020, 69(16): 163101. doi: 10.7498/aps.69.20200518
[2]	Kang Jian-Bin, Li Qian, Li Mo. Effects of material structure on device efficiency of III-nitride intersubband photodetectors. Acta Physica Sinica, 2019, 68(22): 228501. doi: 10.7498/aps.68.20190722
[3]	Luo Qiang, Yang Heng, Guo Ping, Zhao Jian-Fei. Density functional theory calculation of structure and electronic properties in N-methane hydrate. Acta Physica Sinica, 2019, 68(16): 169101. doi: 10.7498/aps.68.20182230
[4]	Hu Yong-Jin, Wu Yun-Pei, Liu Guo-Ying, Luo Shi-Jun, He Kai-Hua. Structural phase transition, electronic structures and optical properties of ZnTe. Acta Physica Sinica, 2015, 64(22): 227802. doi: 10.7498/aps.64.227802
[5]	Yang Zhen-Qing, Bai Xiao-Hui, Shao Chang-Jin. Density functional theory studies of (TiO2)12 quantum ring and its electronic properties when doped with transition metal compounds. Acta Physica Sinica, 2015, 64(7): 077102. doi: 10.7498/aps.64.077102
[6]	Wu Qiong, Liu Jun, Dong Qian-Min, Liu Yang, Liang Pei, Shu Hai-Bo. Quantum confinement effect on electronic and optical properties of SnS. Acta Physica Sinica, 2014, 63(6): 067101. doi: 10.7498/aps.63.067101
[7]	Xu Ying-Ying, Kan Yu-He, Wu Jie, Tao Wei, Su Zhong-Min. Theoretical study on the electronic structures and photophysical properties of carbon nanorings and their analogues. Acta Physica Sinica, 2013, 62(8): 083101. doi: 10.7498/aps.62.083101
[8]	Wang Jin, Li Chun-Mei, Ao Jing, Li Feng, Chen Zhi-Qian. Elastic and optical properties of IVB group transition-metal nitrides. Acta Physica Sinica, 2013, 62(8): 087102. doi: 10.7498/aps.62.087102
[9]	Chen Dong, Xiao He-Yang, Jia Wei, Chen Hong, Zhou He-Gen, Li Yi, Ding Kai-Ning, Zhang Yong-Fan. Electronic structures and optical properties of AAl2C4 (A=Zn, Cd, Hg; C=S, Se) semiconductors. Acta Physica Sinica, 2012, 61(12): 127103. doi: 10.7498/aps.61.127103
[10]	Li Chun-Xia, Dang Sui-Hu. Doped with Ag and Zn effects on electronic structure and optical properties of CdS. Acta Physica Sinica, 2012, 61(1): 017202. doi: 10.7498/aps.61.017202
[11]	Zhang Zhi-Long, Chen Yu-Hong, Ren Bao-Xing, Zhang Cai-Rong, Du Rui, Wang Wei-Chao. Density functional theory study on the structure and properties of (HMgN3)n(n=15) clusters. Acta Physica Sinica, 2011, 60(12): 123601. doi: 10.7498/aps.60.123601
[12]	Wang Yan-Li, Su Ke-He, Wang Xin, Liu Yan. Theoretical study on the ultra long armchair (n,n) single walled carbon nanotubes with first principle density functional theory. Acta Physica Sinica, 2011, 60(9): 098111. doi: 10.7498/aps.60.098111
[13]	Jin Rong, Chen Xiao-Hong. Structure and properties of ZrnPd clusters by density-functional theory. Acta Physica Sinica, 2010, 59(10): 6955-6962. doi: 10.7498/aps.59.6955
[14]	Xing Hai-Ying, Fan Guang-Han, Yang Xue-Lin, Zhang Guo-Yi. Optical properties of GaMnN films grown by metal-organic chemical vapor deposition. Acta Physica Sinica, 2010, 59(1): 504-507. doi: 10.7498/aps.59.504
[15]	Yang Ze-Jin, Li De-Hua, Liu Qiang, Cheng Xin-Lu. Effect of Al and N codoping on the optical properties of Zn1-xMgxO. Acta Physica Sinica, 2010, 59(12): 8829-8835. doi: 10.7498/aps.59.8829
[16]	Liu Jian-Jun. The effect on electronic density of states and optical properties of ZnO by doping Ga. Acta Physica Sinica, 2010, 59(9): 6466-6472. doi: 10.7498/aps.59.6466
[17]	Li Xi-Bo, Wang Hong-Yan, Luo Jiang-Shan, Wu Wei-Dong, Tang Yong-Jian. Density functional theory study of the geometry, stability and electronic properties of ScnO(n=1—9) clusters. Acta Physica Sinica, 2009, 58(9): 6134-6140. doi: 10.7498/aps.58.6134
[18]	Li Xi-Bo, Luo Jiang-Shan, Guo Yun-Dong, Wu Wei-Dong, Wang Hong-Yan, Tang Yong-Jian. Density functional theory study of the stability, electronic and magnetic properties of Scn, Yn and Lan (n＝2—10) clusters. Acta Physica Sinica, 2008, 57(8): 4857-4865. doi: 10.7498/aps.57.4857
[19]	Guan Li, Liu Bao-Ting, Li Xu, Zhao Qing-Xun, Wang Ying-Long, Guo Jian-Xin, Wang Shu-Biao. Electronic structure and optical properties of fluorite-structure TiO2. Acta Physica Sinica, 2008, 57(1): 482-487. doi: 10.7498/aps.57.482
[20]	Chen Yu-Hong, Zhang Cai-Rong, Ma Jun. Density functional theory study on the structure and properties of MgmBn(m=1,2;n=1—4) clusters. Acta Physica Sinica, 2006, 55(1): 171-178. doi: 10.7498/aps.55.171

Catalog

Vol. 63, Issue 4 - 2014-02-20

Metrics

Abstract views: 7590
PDF Downloads: 606
Cited By: 0

姓名
邮箱
手机号码
标题
留言内容
验证码

Search

Article

留言板