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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,研究了掺杂和非掺杂AlN体系的晶格参数、 能带结构、总体态密度、分波态密度、差分电荷分布及电荷集居数.计算结果表明: Be掺杂AlN晶体能够在能隙中形成深受主能级,空穴载流子局域于价带顶, 而引入了激活施主O原子的Be, O共掺杂方法,能使受主能带变宽、非局域化特征明显. 同时,受主能级向低能方向移动,形成了浅受主能级, 从而提高了Be原子的掺杂浓度和系统的稳定性. Be, O共掺杂更有利于获得p型AlN.
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关键词:
- 第一性原理 /
- 电子结构 /
- Be掺杂AlN /
- Be-O共掺杂AlN
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.-
Keywords:
- first-principles /
- electronic structure /
- Be-doped wurtzite AlN /
- Be-O codoped wurtzite AlN
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[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 物理学报 60 098101]
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[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]
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[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]
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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 物理学报 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 物理学报 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 物理学报 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 物理学报 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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