第一性原理计算研究立方氮化硼空位的电学和光学特性

李宇波; 王骁; 戴庭舸; 袁广中; 杨杭生

doi:10.7498/aps.62.074201

摘要

对立方氮化硼的空位进行了基于密度泛函理论框架下的第一性原理平面波超软赝势方法的研究. 通过对总能量、能带结构、态密度及电子密度分布图的分析发现, B空位相比起N空位更加稳定. 并且空位仅影响最近邻原子的电子分布, 空位浓度的增加使禁带宽度逐渐变窄. 从复介电函数和光学吸收谱分析中发现, 随着空位浓度的增加, 立方氮化硼在深紫外区的吸收逐渐减弱. 并且B空位还导致在可见光区域出现明显的吸收带.

关键词:

Influences of vacancies on the electronic and optical properties of cubic boron nitride were investigated by using first-principles ultra-soft pseudopotential approach of the plane wave, based on the density functional theory. It was found that the formation of B vacancy is stable from the view of energy. Only the nearest atom were affected by vacancy, and the bandgap decreased from 6.3 eV to 2.86 eV or to 3.43 eV, by the introduction of 4.17% B or N vacancy . In addition, the boron vacancy also induce the emergence of an absorption band in the visible region, with the increase in vacancy concentration, the absorption in the visible region increased gradually, while the absorption in the ultraviolet region decreased.

Keywords:

作者及机构信息

1.
浙江大学信息与电子工程学系, 微电子与光电子研究所, 杭州 310027;

2.
浙江大学材料科学与工程学系, 硅材料国家重点实验室, 杭州 310027

基金项目: 国家自然科学基金 (批准号: 61176051, 50772096) 资助的课题.

Authors and contacts

1.
Institute of Microelectronics and Optoelectronics, Department of Information Science and Electronic Engineering, Zhejiang University, Zhejiang 310027, China;

2.
State Key Laboratory of Silicon Materials, Department of Materials Science and Engineering, Zhejiang University, Zhejiang 310027, China

Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 61176051, 50772096).

参考文献

[1]	Mirkarimi P B, McCarty K F, Medlin D L 1997 Mater. Sci. Eng. R 21 47
[2]	Yoshida T 1996 Diamond Relat. Mater. 5 501
[3]	Yang H S, Nie A M, Zhang J Y 2009 Acta Phys. Sin. 58 1364 (in Chinese) [杨杭生, 聂安民, 张健英 2009 58 1364]
[4]	Glass J T, Messmer R, Fujimori N 1990 MRS Symposia Proceedings Pittsburgh, PA, 1990, p162
[5]	Davis R F, Sitar Z, Williams B E, Kong H S, Kim H J, Palmour J W, Edmond J A, Ryu J, Glass J T, Carter C H 1988 Mater. Sci. Eng. B 1 77
[6]	Edgar J H 1992 J. Mater. Res. 7 235
[7]	Tian J Z, L F X, Xia L F 2001 Acta Phys. Sin. 50 210 (in Chinese) [田晶泽, 吕反修, 夏立芳 2001 50 210]
[8]	Yang H S 2006 Acta Phys. Sin. 55 4238 (in Chinese) [杨杭生 2006 55 4238]
[9]	Yang H S, Xie Y J 2007 Acta Phys. Sin. 56 5400 (in Chinese) [杨杭生, 谢英俊 2007 56 5400]
[10]	Gubanov V A, Lu Z W, Klein B M, Fong C Y 1996 Phys. Rev. B 53 4377
[11]	Taniguchi T, Watanabe K, Koizumi S 2004 Phys. Stat. Sol. A 201 11
[12]	Huang M Z, Ching W Y 1993 Phys. Rev. B 47 15
[13]	Rohlfing M, Louie S G 2000 Phys. Rev. B 62 8
[14]	Segall M D, Lindan P J D, Probert M J, Pickard C J, Hasnip P J, Clark S J, Paynerations M C 2002 J. Phys. 14 2717
[15]	Ceperley D M, Alder B J 1980 Phys. Rev. Lett. 45 566
[16]	Perdew J P, Zunger A 1981 Phys. Rev. B 23 5048
[17]	Ye H G, Chen G D, Zhu Y Z, L H M 2007 Chin. Phys. 16 3806
[18]	Chen L J, Hou Z F, Zhu Z Z, Yang Y 2003 Acta Phys. Sin. 52 2229 (in Chinese) [陈丽娟, 侯柱锋, 朱梓忠, 杨勇 2003 52 2229]
[19]	Yang K, Dai Y, Huang B 2008 Chem. Phys. Lett. 456 71
[20]	Li Y B, Jiang H X, Yuan G Z, Chen A L, Wang X, Dai T G, Yang H S 2012 J. Alloy and Compounds 531 82
[21]	Janotti A, Segev D, Van de Walle C G 2006 Phys. Rev. B 74 045202
[22]	Laaksonen K, Ganchenkova M G, Nieminen R M 2009 J. Phys. :Condens. Matter 21 015803
[23]	Samantaray C B, Singh R N 2005 Int. Mate. Rev. 50 313
[24]	Orellana W, Chacham H 2001 Phys. Rev. B 63 125205
[25]	Litvinov D, Taylor II C A, Clarke R 1998 Diamond Relat. Mater. 7 360
[26]	Nose K, Yang H S, Yoshida T 2005 Diamond Relat. Mater. 14 1297
[27]	Nose K, Tachibana K, Yoshida T 2003 Appl. Phys. Lett. 83 943
[28]	Nose K 2007 Ph. D. Dissertation (Tokyo: The University of Tokyo) (in English)
[29]	Wang G, Wu S, Geng Z H, Wang S Y, Chen L Y, Jia Y 2010 Opt. Commun. 283 4307
[30]	Korozlu N, Colakoglu K, Deligoz E, Ciftci Y O, Korzun B V, Fadzeyeva A A, Mudryi A V, Schorr S 2011 Opt. Commun. 284 1863
[31]	Luo X, Wang B 2008 J. Appl. Phys. 104 05350

施引文献

[1]	Mirkarimi P B, McCarty K F, Medlin D L 1997 Mater. Sci. Eng. R 21 47
[2]	Yoshida T 1996 Diamond Relat. Mater. 5 501
[3]	Yang H S, Nie A M, Zhang J Y 2009 Acta Phys. Sin. 58 1364 (in Chinese) [杨杭生, 聂安民, 张健英 2009 58 1364]
[4]	Glass J T, Messmer R, Fujimori N 1990 MRS Symposia Proceedings Pittsburgh, PA, 1990, p162
[5]	Davis R F, Sitar Z, Williams B E, Kong H S, Kim H J, Palmour J W, Edmond J A, Ryu J, Glass J T, Carter C H 1988 Mater. Sci. Eng. B 1 77
[6]	Edgar J H 1992 J. Mater. Res. 7 235
[7]	Tian J Z, L F X, Xia L F 2001 Acta Phys. Sin. 50 210 (in Chinese) [田晶泽, 吕反修, 夏立芳 2001 50 210]
[8]	Yang H S 2006 Acta Phys. Sin. 55 4238 (in Chinese) [杨杭生 2006 55 4238]
[9]	Yang H S, Xie Y J 2007 Acta Phys. Sin. 56 5400 (in Chinese) [杨杭生, 谢英俊 2007 56 5400]
[10]	Gubanov V A, Lu Z W, Klein B M, Fong C Y 1996 Phys. Rev. B 53 4377
[11]	Taniguchi T, Watanabe K, Koizumi S 2004 Phys. Stat. Sol. A 201 11
[12]	Huang M Z, Ching W Y 1993 Phys. Rev. B 47 15
[13]	Rohlfing M, Louie S G 2000 Phys. Rev. B 62 8
[14]	Segall M D, Lindan P J D, Probert M J, Pickard C J, Hasnip P J, Clark S J, Paynerations M C 2002 J. Phys. 14 2717
[15]	Ceperley D M, Alder B J 1980 Phys. Rev. Lett. 45 566
[16]	Perdew J P, Zunger A 1981 Phys. Rev. B 23 5048
[17]	Ye H G, Chen G D, Zhu Y Z, L H M 2007 Chin. Phys. 16 3806
[18]	Chen L J, Hou Z F, Zhu Z Z, Yang Y 2003 Acta Phys. Sin. 52 2229 (in Chinese) [陈丽娟, 侯柱锋, 朱梓忠, 杨勇 2003 52 2229]
[19]	Yang K, Dai Y, Huang B 2008 Chem. Phys. Lett. 456 71
[20]	Li Y B, Jiang H X, Yuan G Z, Chen A L, Wang X, Dai T G, Yang H S 2012 J. Alloy and Compounds 531 82
[21]	Janotti A, Segev D, Van de Walle C G 2006 Phys. Rev. B 74 045202
[22]	Laaksonen K, Ganchenkova M G, Nieminen R M 2009 J. Phys. :Condens. Matter 21 015803
[23]	Samantaray C B, Singh R N 2005 Int. Mate. Rev. 50 313
[24]	Orellana W, Chacham H 2001 Phys. Rev. B 63 125205
[25]	Litvinov D, Taylor II C A, Clarke R 1998 Diamond Relat. Mater. 7 360
[26]	Nose K, Yang H S, Yoshida T 2005 Diamond Relat. Mater. 14 1297
[27]	Nose K, Tachibana K, Yoshida T 2003 Appl. Phys. Lett. 83 943
[28]	Nose K 2007 Ph. D. Dissertation (Tokyo: The University of Tokyo) (in English)
[29]	Wang G, Wu S, Geng Z H, Wang S Y, Chen L Y, Jia Y 2010 Opt. Commun. 283 4307
[30]	Korozlu N, Colakoglu K, Deligoz E, Ciftci Y O, Korzun B V, Fadzeyeva A A, Mudryi A V, Schorr S 2011 Opt. Commun. 284 1863
[31]	Luo X, Wang B 2008 J. Appl. Phys. 104 05350

[1]	彭军辉, TikhonovEvgenii. 三元Hf-C-N体系的空位有序结构及其力学性质和电子性质的第一性原理研究. , 2021, 70(21): 216101. doi: 10.7498/aps.70.20210244
[2]	王立鹏, 江新标, 吴宏春, 樊慧庆. 氮化铀热中子截面的第一性原理计算. , 2018, 67(20): 202801. doi: 10.7498/aps.67.20180834
[3]	侯清玉, 李勇, 赵春旺. Al掺杂和空位对ZnO磁性影响的第一性原理研究. , 2017, 66(6): 067202. doi: 10.7498/aps.66.067202
[4]	代广珍, 代月花, 徐太龙, 汪家余, 赵远洋, 陈军宁, 刘琦. HfO2中影响电荷俘获型存储器的氧空位特性第一性原理研究. , 2014, 63(12): 123101. doi: 10.7498/aps.63.123101
[5]	牛海波, 陈光德, 伍叶龙, 耶红刚. 空位对纤锌矿型AlN自发极化影响的最大局域化Wannier函数方法研究. , 2014, 63(16): 167701. doi: 10.7498/aps.63.167701
[6]	程和平, 但加坤, 黄智蒙, 彭辉, 陈光华. 黑索金电子结构和光学性质的第一性原理研究. , 2013, 62(16): 163102. doi: 10.7498/aps.62.163102
[7]	魏哲, 袁健美, 李顺辉, 廖建, 毛宇亮. 含空位二维六角氮化硼电子和磁性质的密度泛函研究. , 2013, 62(20): 203101. doi: 10.7498/aps.62.203101
[8]	宋庆功, 刘立伟, 赵辉, 严慧羽, 杜全国. YFeO3的电子结构和光学性质的第一性原理研究. , 2012, 61(10): 107102. doi: 10.7498/aps.61.107102
[9]	何旭, 何林, 唐明杰, 徐明. 第一性原理研究空位点缺陷对高压下LiF的电子结构和光学性质的影响. , 2011, 60(2): 026102. doi: 10.7498/aps.60.026102
[10]	王超营, 王振清, 孟庆元. 空位的第一性原理及经验势函数的对比研究. , 2010, 59(5): 3370-3376. doi: 10.7498/aps.59.3370
[11]	关丽, 李强, 赵庆勋, 郭建新, 周阳, 金利涛, 耿波, 刘保亭. Al和Ni共掺ZnO光学性质的第一性原理研究. , 2009, 58(8): 5624-5631. doi: 10.7498/aps.58.5624
[12]	林竹, 郭志友, 毕艳军, 董玉成. Cu掺杂的AlN铁磁性和光学性质的第一性原理研究. , 2009, 58(3): 1917-1923. doi: 10.7498/aps.58.1917
[13]	杨敏, 王六定, 陈国栋, 安博, 王益军, 刘光清. 碳掺杂闭口硼氮纳米管场发射第一性原理研究. , 2009, 58(10): 7151-7155. doi: 10.7498/aps.58.7151
[14]	张计划, 丁建文, 卢章辉. Co掺杂MgF2电子结构和光学特性的第一性原理研究. , 2009, 58(3): 1901-1907. doi: 10.7498/aps.58.1901
[15]	陈琨, 范广涵, 章勇. Mn掺杂ZnO光学特性的第一性原理计算. , 2008, 57(2): 1054-1060. doi: 10.7498/aps.57.1054
[16]	彭丽萍, 徐凌, 尹建武. N掺杂锐钛矿TiO2光学性能的第一性原理研究. , 2007, 56(3): 1585-1589. doi: 10.7498/aps.56.1585
[17]	丁少锋, 范广涵, 李述体, 肖冰. 氮化铟p型掺杂的第一性原理研究. , 2007, 56(7): 4062-4067. doi: 10.7498/aps.56.4062
[18]	陈浩, 邓金祥, 刘钧锴, 周涛, 张岩, 陈光华. 立方氮化硼薄膜沉积过程的相变研究. , 2007, 56(6): 3418-3427. doi: 10.7498/aps.56.3418
[19]	田凌, 丁毅, 陈浩, 刘钧锴, 邓金祥, 贺德衍, 陈光华. 用射频溅射法制备立方氮化硼薄膜. , 2006, 55(10): 5441-5443. doi: 10.7498/aps.55.5441
[20]	田晶泽, 吕反修, 夏立芳. 脉冲直流偏压增强的高质量立方氮化硼薄膜的合成. , 2001, 50(11): 2258-2262. doi: 10.7498/aps.50.2258

计量

文章访问数: 7574
PDF下载量: 904
被引次数: 0

姓名
邮箱
手机号码
标题
留言内容
验证码

搜索

留言板