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采用基于密度泛函理论的平面波超软赝势方法对纯AlN，Cu单掺杂以及Cu与O共掺杂AlN超胞进行了几何结构优化，计算了掺杂前后体系的晶格常数、能带结构、态密度与光学性质.结果表明：掺杂后晶格体积增大，系统能量下降；Cu掺入后Cu 3d电子与N 2p电子间有强烈的轨道杂化效应，Cu与O共掺后Cu和O之间的吸引作用克服了Cu原子之间的排斥作用，能够明显提高掺杂浓度和体系的稳定性.光学性质分析中，介电函数计算结果表明Cu与O共掺杂能改善AlN电子在低能区的光学跃迁特性，增强电子在可见光区的光学跃迁；复折射率计算结果显示Cu与O掺入后由于电磁波穿过不同的介质，导致折射率发生变化，体系对低频电磁波吸收增加.
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关键词:
- Cu与O共掺杂AlN /
- 电子结构 /
- 光学性质 /
- 第一性原理
The geometry parameters, band structure, electronic density of states, and optical properties of AlN before and after being co-doped by Cu and O are investigated by the ultra-soft pseudo-potential plane wave based the density functional theory. The results show that the lattice volume increases and the total energy of the system decreases after doping. The Cu doping system makes Cu 3d electrons hybridize with its nearest neighbor N 2p electrons strongly. In the Cu-O co-doped system, Cu and O attract each other to overcome the repelling of acceptor Cu atoms, thereby increasing the doping concentration of Cu atoms and the stability of the system. Dielectric function calculation results show that Cu-O co-doping can improve the optical transition characteristics in low energy area of AlN electrons, and thus enhancing the optical transition of electrons in visible area. The complex refractive index calculation results indicate that Cu-O co-doped system increases the absorption of low frequency electromagnetic wave.-
Keywords:
- Cu-O co-doped AlN /
- electronic structure /
- optical properties /
- first-principles
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[22] Segall M D, Lindan P J D, Probert M J 2002 J. Phys. 14 2717
[23] Li J, Nam K B, Nakarmi M L 2003 Appl. Phys. Lett. 83 5163
[24] Anisimov V I, Aryasetiawan F, Lichtenstein A I 1997 J. Phys.: Condens. Matter 9 767
[25] Dong Y C, Guo Z Y, Bi Y J, Lin Z 2009 Chin. J. Lumin. 30 314 (in Chinese) [董玉成, 郭志友, 毕艳军, 林竹 2009 发光学报 30 314]
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[27] Shen X C 1992 Optical Property of Semiconductor (Beijing: Science Press) p24 (in Chinese) [沈学础 1992 半导体光学性质 (北京: 科学出版社) 第24页]
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[1] Li J, Nam K B, Nakarmi M L 2003 Appl. Phys. Lett. 83 5163
[2] Taniysu Y, Kasu M, Makimoto T 2004 Appl. Phys. Lett. 85 4672
[3] Chen S, You Z J 2016 Tsinghua Univ. 56 1061 (in Chinese) [陈硕, 尤政 2016 清华大学学报 56 1061]
[4] Rodriguez-Madrid J G, Iriarte G F, Araujo D 2012 Mater. Lett. 66 339
[5] Shen L, Heikman S, Moran B 2001 IEEE Electron Dev. Lett. 22 457
[6] Ren Z, Sun Q, Kwon1 S 2007 Phys. Status Solidi C 4 2482
[7] Shen L H, Zhang X S 2016 Chin. J. Lumin. 37 927 (in Chinese) [沈龙海, 张轩硕 2016 发光学报 37 927]
[8] Mokhov E, Izmaylova I, Kazarova O 2013 Phys. Status Solidi C 10 445
[9] Yan Z, Wu H L, Zheng R S B 2013 Chin. Ceram Soc. 32 1468 (in Chinese) [闫征, 武红磊, 郑瑞生 2013 硅酸盐通报 32 1468]
[10] Vande Walle C G, Stampfl C, Neugebauer J 1998 J. Cryst. Growth 189190 505
[11] Han R L, Jiang S M, Yan Y 2017 Chin. Phys. B 26 027502
[12] Deng J Q, Wu Z M, Wang A L, Zhao R Y, Hu A Y 2014 Chin. J. Comput. Phys. 31 617 (in Chinese) [邓军权, 毋志民, 王爱玲, 赵若禺, 胡爱元 2014 计算物理 31 617]
[13] Zhang L M, Fan G H, Ding S F 2007 Acta Phys. -Chim. Sin. 23 1498 (in Chinese) [张丽敏, 范广涵, 丁少锋 2007 物理化学学报 23 1498]
[14] Lin Z, Guo Z Y, Bi Y J 2009 Acta Phys. Sin. 58 1917 (in Chinese) [林竹, 郭志友, 毕艳军 2009 58 1917]
[15] Fan Y Q, He A L 2010 Acta Phys. -Chim. Sin. 26 2801 (in Chinese) [樊玉勤, 何阿玲 2010 物理化学学报 26 2801]
[16] Zhang Y 2008 Ph. D. Dissertation (Wuhan: Huazhong University of Science Technology) (in Chinese) [张勇 2008 博士学位论文 (武汉: 华中科技大学)]
[17] Zunger A 2003 Appl. Phys. Lett. 83 57
[18] Yuan D, Huang D H, Luo H F 2012 Acta Phys. Sin. 61 147101 (in Chinese) [袁娣, 黄多辉, 罗华锋 2012 61 147101]
[19] Wu R Q, Shen L, Yang M, Sha Z D, Cai Y Q, Feng Y P 2008 Phys. Rev. B 77 073203
[20] Korotkov R Y, Gregie J M, Wessels B W 2001 Appl. Phys. Lett. 78 222
[21] Ishihara M, Li S J, Yumoto H, Akashi K, Ide Y 1998 Thin Solid Films 316 152
[22] Segall M D, Lindan P J D, Probert M J 2002 J. Phys. 14 2717
[23] Li J, Nam K B, Nakarmi M L 2003 Appl. Phys. Lett. 83 5163
[24] Anisimov V I, Aryasetiawan F, Lichtenstein A I 1997 J. Phys.: Condens. Matter 9 767
[25] Dong Y C, Guo Z Y, Bi Y J, Lin Z 2009 Chin. J. Lumin. 30 314 (in Chinese) [董玉成, 郭志友, 毕艳军, 林竹 2009 发光学报 30 314]
[26] Gao X Q, Guo Z Y, Cao D X, Zhang Y F 2010 Acta Phys. Sin. 59 3418 (in Chinese) [高小奇, 郭志友, 曹东兴, 张宇飞 2010 59 3418]
[27] Shen X C 1992 Optical Property of Semiconductor (Beijing: Science Press) p24 (in Chinese) [沈学础 1992 半导体光学性质 (北京: 科学出版社) 第24页]
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