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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.
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Keywords:
- Cu-O co-doped AlN /
- electronic structure /
- optical properties /
- first-principles
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[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 物理学报 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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[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 物理学报 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 物理学报 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 物理学报 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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