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目前, 虽然In和2N共掺对ZnO最小光学带隙和吸收光谱影响的实验研究均有报道, 但是, In和2N共掺在ZnO中均是随机掺杂, 没有考虑利用ZnO的单极性结构进行择优取向共掺, 第一性原理的出现能够解决该问题. 本文采用密度泛函理论框架下的第一性原理平面波超软赝势(GGA+U)方法, 计算了纯的ZnO单胞、择优位向高共掺In–2N原子的Zn1-xInxO1-yNy(x= 0.0625–0.03125, y=0.0625–0.125)八种超胞模型的态密度分布和吸收光谱分布. 计算结果表明, 在相同掺杂方式、不同浓度共掺In-2N的条件下, 掺杂量越增加, 掺杂体系体积越增加、能量越增加, 稳定性越下降、形成能越增加、掺杂越难、掺杂体系最小光学带隙越变窄、吸收光谱红移越显著. 计算结果与实验结果相一致. 在不同掺杂方式、相同浓度共掺In–2N的条件下, In–N沿c轴取向成键共掺与垂直于c轴取向成键共掺体系相比较, 沿c轴取向成键共掺体系最小光学带隙越变窄、吸收光谱红移越显著. 这对设计和制备新型光催化剂功能材料有一定的理论指导作用.
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关键词:
- In-2N高共掺ZnO /
- 最小光学带隙 /
- 吸收光谱 /
- 第一性原理
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[12] Zhao J L, Li X M, Krtschil A, Krost A, Yu W D, Zhang Y W, Gu Y F, Gao X D 2007 Appl. Phys. Lett. 90 062118
[13] 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]
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[16] Mapa M, Sivaranjani K, Bhange D S, Saha B, Chakraborty P, Viswanath A K, Gopinath C S 2010 Chem. Mater. 22 565
[17] Li M, Zhang J Y, Zhang Y 2012 Chem. Phys. Lett. 527 63
[18] Na P S, Smith M F, Kim K, Du M H, Wei S H, Zhang S B, Limpijumnong S 2006 Phys. Rev. B 73 125205
[19] Roth A P, Webb J B, Williams D F 1981 Solid State Commun. 39 1269
[20] Erhart P, Albe K, Klein A 2006 Phys. Rev. B 73 205203
[21] Zhao J L, Li X M, Krtschil A, Krost A, Yu W D, Zhang Y W, Gu Y F, Gao X D 2007 App. Phys. Lett. 90 062118
[22] Srikant V, Clarke D R 1998 J. Appl. Phys. 83 5447
[23] Garcia J C, Scolfaro L M R, Lino A T, Freire V N, Farias G A, Silva C C, Leite H W A, Rodrigues S C P, Silva E F 2006 J. Appl. Phys. 100 104103
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[1] Bae S Y, Na C W, Kang J H, Park J 2005 J. Phys. Chem. B 109 2526
[2] Badeker K 1907 Ann. Phys. (LeiPzig) 22 749
[3] GLima D, Kim D H, Kim J K, Kwon O, Yang K J, Park K I, Kim B S, Park S M W, Kwak D J 2006 Superlattice Microst. 39 107
[4] Hao X T, Ma J, Zhang D H, Yang Y G, Ma H L, Cheng C F, Liu X D 2002 Mat. Sci. Eng. B 90 50
[5] Hao X T, Tan L W, Ong K S, Zhu F R 2006 J. Cryst. Growth 287 44
[6] Li Z P, Men C L, Wang W, Cao J 2014 Chin. Phys. B 23 057205
[7] Xie J S, Chen Q 2014 Chin. Phys. B 22 124207
[8] Yuan N Y, Li J H, Fan L N, Wang X Q, Zhou Y 2006 J. Cryst. Growth 290 156
[9] Wu L J, Gao Z G, Zhang E, Gao H, Li H, Zhang X T 2010 J. Lumin. 130 334
[10] Yuan N Y, Fan L N, Li J H, Wang X Q 2007 Appl. Surf. Sci. 253 4990
[11] Mapa M, Sivaranjani K, Bhange D S, Saha B, Chakraborty P, Viswanath A K, Gopinath C S 2010 Chem. Mater. 22 565
[12] Zhao J L, Li X M, Krtschil A, Krost A, Yu W D, Zhang Y W, Gu Y F, Gao X D 2007 Appl. Phys. Lett. 90 062118
[13] 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]
[14] Yamamoto T, Yoshida H K 1999 Jpn. J. Appl. Phys. 38 L166
[15] Li P, Deng S H, Zhang L, Yu J Y, Liu G H 2010 Chin. Phys. B 19 117102
[16] Mapa M, Sivaranjani K, Bhange D S, Saha B, Chakraborty P, Viswanath A K, Gopinath C S 2010 Chem. Mater. 22 565
[17] Li M, Zhang J Y, Zhang Y 2012 Chem. Phys. Lett. 527 63
[18] Na P S, Smith M F, Kim K, Du M H, Wei S H, Zhang S B, Limpijumnong S 2006 Phys. Rev. B 73 125205
[19] Roth A P, Webb J B, Williams D F 1981 Solid State Commun. 39 1269
[20] Erhart P, Albe K, Klein A 2006 Phys. Rev. B 73 205203
[21] Zhao J L, Li X M, Krtschil A, Krost A, Yu W D, Zhang Y W, Gu Y F, Gao X D 2007 App. Phys. Lett. 90 062118
[22] Srikant V, Clarke D R 1998 J. Appl. Phys. 83 5447
[23] Garcia J C, Scolfaro L M R, Lino A T, Freire V N, Farias G A, Silva C C, Leite H W A, Rodrigues S C P, Silva E F 2006 J. Appl. Phys. 100 104103
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