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By using the first-principles ultrasoft pseudo-potential approach of the plane wave based on the density functional theory, the electronic structures and their changes, the bandstructures, the densities of states, and the charge densities of pure Be-doped and Be-O codoped wurtzite AlN are calculated. The calculation results reveal that Be-doped wurtzite AlN gives rise to the formation of deep Be acceptor levels in the band gap and the carriers (hole) are localized near the top of the valence band, and the introduction of activated donor O atoms makes the acceptor level wider and the non-local characteristics distinctive, and can cause the primary level to shift toward the low energy, forming a shallow acceptor level, thereby enhancing the doping concentration of Be atoms and the stability of the system. Be, O co-doped p-type is more conducive to obtaining AlN.
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Keywords:
- first-principles /
- electronic structure /
- Be-doped wurtzite AlN /
- Be-O codoped wurtzite AlN
[1] Ye H G, Chen G D, Zhu Y Z, Zhang J W 2009 Acta Phys. Sin. 56 5376 (in Chinese) [耶红刚, 陈光德, 竹有章, 张俊武 2009 56 5376]
[2] Zhang Y 2008 Ph. D. Dissertation (Wuhan: Huazhong University of Science and Technology) (in Chinese) [张勇 2008 博士学位论文(武汉:华中科技大学)]
[3] Li Z J, Tian M, He L L 2011 Acta Phys. Sin. 60 098101 (in Chinese) [李志杰, 田鸣, 贺连龙 2011 60 098101]
[4] Taniyasu Y, Kasu1 M, Makimoto T 2006 Nature 441 325
[5] Yamamoto T, Yoshida H K 1999 Jpn. J. Appl. Phys. Part 2 38 L166
[6] Chen K, Fan G H, Zhang Y, Ding S F 2008 Acta Phys. Sin. 57 3138 (in Chinese) [陈琨, 范广涵, 章勇, 丁少锋 2008 57 3138]
[7] Ye Z Z, Lü J G, Zhan Y Z, He H P 2009 ZnO:Doping and Application (Hangzhou: Zhejiang University Press) p105 (in Chinese) [叶志镇, 吕建国, 张银珠, 何海平 2009 氧化锌半导体材料掺杂技术与应用(杭州:浙江大学出版社) 第105页]
[8] Wu R Q, Shen L, Yang M, Sha Z D, Cai Y Q, Feng Y P 2008 Phys. Rev. B 77 073203
[9] Gao X Q, Guo Z Y, Cao D X, Zhang Y F, Sun H Q, Deng B 2010 Acta Phys. Sin. 59 3418 (in Chinese) [高小奇, 郭志友, 曹东兴, 张宇飞, 孙慧卿, 邓贝 2010 59 3418]
[10] Dong Y C, Guo Z Y, Bi Y J, Lin Z 2009 Journal of South China Normal University 1 55 (in Chinese) [董玉成, 郭志友, 毕艳军, 林竹 2009 华南师范大学学报 1 55]
[11] Zunger A 2003 Appl. Phys. Lett. 89 29
[12] Ishihara M, Li S J, Yumoto H, Akashi K, Ide Y 1998 Thin Solid Films 316 152
[13] Segall M D, Lindan P, Probet M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 J. Phys. Condens. Matter. 14 2717
[14] Perdew J, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[15] Vanderbilt D 1990 Phys. Rev. B 41 7892
[16] 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]
[17] 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]
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[1] Ye H G, Chen G D, Zhu Y Z, Zhang J W 2009 Acta Phys. Sin. 56 5376 (in Chinese) [耶红刚, 陈光德, 竹有章, 张俊武 2009 56 5376]
[2] Zhang Y 2008 Ph. D. Dissertation (Wuhan: Huazhong University of Science and Technology) (in Chinese) [张勇 2008 博士学位论文(武汉:华中科技大学)]
[3] Li Z J, Tian M, He L L 2011 Acta Phys. Sin. 60 098101 (in Chinese) [李志杰, 田鸣, 贺连龙 2011 60 098101]
[4] Taniyasu Y, Kasu1 M, Makimoto T 2006 Nature 441 325
[5] Yamamoto T, Yoshida H K 1999 Jpn. J. Appl. Phys. Part 2 38 L166
[6] Chen K, Fan G H, Zhang Y, Ding S F 2008 Acta Phys. Sin. 57 3138 (in Chinese) [陈琨, 范广涵, 章勇, 丁少锋 2008 57 3138]
[7] Ye Z Z, Lü J G, Zhan Y Z, He H P 2009 ZnO:Doping and Application (Hangzhou: Zhejiang University Press) p105 (in Chinese) [叶志镇, 吕建国, 张银珠, 何海平 2009 氧化锌半导体材料掺杂技术与应用(杭州:浙江大学出版社) 第105页]
[8] Wu R Q, Shen L, Yang M, Sha Z D, Cai Y Q, Feng Y P 2008 Phys. Rev. B 77 073203
[9] Gao X Q, Guo Z Y, Cao D X, Zhang Y F, Sun H Q, Deng B 2010 Acta Phys. Sin. 59 3418 (in Chinese) [高小奇, 郭志友, 曹东兴, 张宇飞, 孙慧卿, 邓贝 2010 59 3418]
[10] Dong Y C, Guo Z Y, Bi Y J, Lin Z 2009 Journal of South China Normal University 1 55 (in Chinese) [董玉成, 郭志友, 毕艳军, 林竹 2009 华南师范大学学报 1 55]
[11] Zunger A 2003 Appl. Phys. Lett. 89 29
[12] Ishihara M, Li S J, Yumoto H, Akashi K, Ide Y 1998 Thin Solid Films 316 152
[13] Segall M D, Lindan P, Probet M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 J. Phys. Condens. Matter. 14 2717
[14] Perdew J, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[15] Vanderbilt D 1990 Phys. Rev. B 41 7892
[16] 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]
[17] 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]
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