用密度泛函理论研究氮化硅新相的电子结构、光学性质和相变

余本海; 陈东

doi:10.7498/aps.63.047101

摘要

运用第一性原理赝势方法，对氮化硅新相(六方P6和P6'相)的电子结构、光学性质和相变过程进行分析，研究能带结构、介电函数谱、反射谱和能量损失函数的变化机理. 研究发现， P6 相变是可行的，在室温下P6和P6 相变的临界压强分别为42.9 和47.7 GPa; 相界的斜率为正值表明P6 相变过程伴随着晶胞体积的塌缩; P6和P6' 相分别属于直接带隙和间接带隙半导体，能隙宽度分别为4.98和4.01 eV；得到了两相的零频介电常数; 反射谱表明，两相的强反射峰均位于真空紫外线区域，因此可以用作紫外光屏蔽或紫外探测材料; 在可见光区域，两相表现为近似透明.

关键词:

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:

作者及机构信息

余本海,
陈东

1.
信阳师范学院物理电子工程学院, 信阳 464000

基金项目: 国家自然科学基金（批准号：U1204501, 11105115, 11304141）、河南省科技计划（批准号：112300410021）和河南省教育厅科学技术研究重点项目（批准号：12A140010）资助的课题.

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).

参考文献

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[5]	Kocer C, Hirosaki N, Ogata S 2003 Phys. Rev. B 67 035210
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[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
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[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 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 62 087102]

施引文献

[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 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 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 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 62 087102]

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