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采用密度泛函理论框架下的第一性原理平面波超软赝势方法, 在相同环境条件下对不同浓度Ge掺杂的InI导电性能进行了研究. 建立了由不同浓度的Ge原子替代In原子的In1-xGexI (x=0, 0.125, 0.25)模型. 对低温下高掺杂Ge原子的In1-xGexI半导体的优化参数、总态密度、能带结构进行了计算. 结果表明: Ge的掺入使In1-xGexI材料的体积减小, 总能量升高, 稳定性降低; Ge原子浓度越大, 进入导带的相对电子数量越多, In1-xGexI电子迁移率减小, 电阻率增大, 同时最小光学带隙也增大, 有利于改善体系的核探测性能.The conductivities of InI with different concentrations of Ge-doping have been investigated by the ultra-soft pseudopotential approach of the plane-wave based on the density functional theory under the same condition. Models of the In1-xGexI (x=0, 0.125, 0.25) with In atoms substituted by different fraction of Ge are set up. The optimized structural parameters, total electron density of states, and energy band structures of Ge heavily doped In1-xGexI semiconductors at low temperature are calculated. Results show that the volumes are slightly reduced and the total energies are increased in the In1-xGexI systems and that the systems become instable. As the concentration of Ge increases, the electronic mobility decreases, but the relative number of electrons jumping to the conduction band increases, and the resistivity and the minimum optical band gap increase at the same time, which is beneficial to improving the performance of nuclear detection in the system.
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Keywords:
- Ge heavily doped InI /
- resistivity /
- first-principles
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[2] Kolinko M I 1994 J. Phys.: Condens. Matter 6 183
[3] Shah K S, Moy L P, Zhang J, Misra M M, Moses W W 1992 Proc. SPIE 1734 161
[4] Oondera T, Hitomi K, Shoji T 2006 IEEE Trans. Nucl. Sci. 53 3055
[5] Nicoara I, Dicoara N, Bertorello C, Slack G A, Ostrogorsky A G, Groza M, Burger A 2011 Mater. Res. Soc. Symp. Proc. 1341 95
[6] Hossain A, Kim K, Bolotnikov A E, Camarda G S, Gul R, Yang G, James R B 2013 SORMA West Proceeding Oakland, USA, May 13-17, 2012 pp5-20
[7] Zhang W, Xu Z P, Wang H Y, Chen F H, He C 2013 Acta Phys. Sin. 62 243101 (in Chinese) [张伟, 徐朝鹏, 王海燕, 陈飞鸿, 何畅 2013 物理学报 62 243101]
[8] Xu Z P, Wang Y Z, Zhang W, Wang Q, Wu G Q 2014 Acta Phys. Sin. 63 147102 (in Chinese) [徐朝鹏, 王永贞, 张伟, 王倩, 吴国庆 2014 物理学报 63 147102]
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[11] Lumb D H, Owens A, Bacdaz M, Peacock T 2006 Nucl. Meth. Phys. Res. Sect. A 568 427
[12] Luke P N, Amman M, Tindall C, Lee J S 2005 J. Radioanal. Nucl. Chem. 264 145
[13] Feng Q, Yue Y X, Wang W H, Zhu H Q 2014 Chin. Phys. B 23 043101
[14] Chen X R, Sun L L, Gou Q Q, Ji G F 2009 Chin. Phys. Lett. 26 017101
[15] Jiang X F, Liu X F, Wu Y Z, Han J R 2012 Chin. Phys. B 21 077502
[16] Perdew J P, Chevary J A, Vosko S H 1992 Phys. Rev. B 46 6671
[17] Liu E K, Zhu B S, Luo J S 2003 Semiconductor Physics (6th Ed.) (Beijing: Publishing House of Electronics Industry) pp111, 129 (in Chinese) [刘恩科, 朱秉升, 罗晋生 2003 半导体物理学 (第六版) (北京: 电子工业出版社)第111, 129页]
[18] Zhang M, Zhang C H, Shen J 2011 Chin. Phys. B 20 017101
[19] Hou Q Y, Liu Q L, Zhao C W, Zhao E J 2014 Acta Phys. Sin. 63 057101 (in Chinese) [侯清玉, 刘全龙, 赵春旺, 赵二俊 2014 物理学报 63 057101]
[20] Liu E K, Zhu B S, Luo J S 1998 Semiconductor Physics (1st Ed.) (Xi'an: Xi'an Jiaotong University Press) p78 (in Chinese) [刘恩科, 朱秉升, 罗晋生 1998 半导体物理学 (第一版)(西安: 西安交通大学出版社) 第78页]
[21] Ji Z G 2005 Semiconductor Physics (Hangzhou: Zhejiang University Publishing House) p134 (in Chinese) [季振国 2005半导体物理 (杭州: 浙江大学出版社)第134页]
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[1] Jones R E, Templeton D H 1955 Acta Cryst. 8 847
[2] Kolinko M I 1994 J. Phys.: Condens. Matter 6 183
[3] Shah K S, Moy L P, Zhang J, Misra M M, Moses W W 1992 Proc. SPIE 1734 161
[4] Oondera T, Hitomi K, Shoji T 2006 IEEE Trans. Nucl. Sci. 53 3055
[5] Nicoara I, Dicoara N, Bertorello C, Slack G A, Ostrogorsky A G, Groza M, Burger A 2011 Mater. Res. Soc. Symp. Proc. 1341 95
[6] Hossain A, Kim K, Bolotnikov A E, Camarda G S, Gul R, Yang G, James R B 2013 SORMA West Proceeding Oakland, USA, May 13-17, 2012 pp5-20
[7] Zhang W, Xu Z P, Wang H Y, Chen F H, He C 2013 Acta Phys. Sin. 62 243101 (in Chinese) [张伟, 徐朝鹏, 王海燕, 陈飞鸿, 何畅 2013 物理学报 62 243101]
[8] Xu Z P, Wang Y Z, Zhang W, Wang Q, Wu G Q 2014 Acta Phys. Sin. 63 147102 (in Chinese) [徐朝鹏, 王永贞, 张伟, 王倩, 吴国庆 2014 物理学报 63 147102]
[9] Di Lieto A 2003 Opt. Lasers Eng. 39 309
[10] Li X L, Chen J J 2011 Metall. Funct. Mater. 18 44 (in Chinese) [李学良, 陈洁洁 2011 金属功能材料 18 44]
[11] Lumb D H, Owens A, Bacdaz M, Peacock T 2006 Nucl. Meth. Phys. Res. Sect. A 568 427
[12] Luke P N, Amman M, Tindall C, Lee J S 2005 J. Radioanal. Nucl. Chem. 264 145
[13] Feng Q, Yue Y X, Wang W H, Zhu H Q 2014 Chin. Phys. B 23 043101
[14] Chen X R, Sun L L, Gou Q Q, Ji G F 2009 Chin. Phys. Lett. 26 017101
[15] Jiang X F, Liu X F, Wu Y Z, Han J R 2012 Chin. Phys. B 21 077502
[16] Perdew J P, Chevary J A, Vosko S H 1992 Phys. Rev. B 46 6671
[17] Liu E K, Zhu B S, Luo J S 2003 Semiconductor Physics (6th Ed.) (Beijing: Publishing House of Electronics Industry) pp111, 129 (in Chinese) [刘恩科, 朱秉升, 罗晋生 2003 半导体物理学 (第六版) (北京: 电子工业出版社)第111, 129页]
[18] Zhang M, Zhang C H, Shen J 2011 Chin. Phys. B 20 017101
[19] Hou Q Y, Liu Q L, Zhao C W, Zhao E J 2014 Acta Phys. Sin. 63 057101 (in Chinese) [侯清玉, 刘全龙, 赵春旺, 赵二俊 2014 物理学报 63 057101]
[20] Liu E K, Zhu B S, Luo J S 1998 Semiconductor Physics (1st Ed.) (Xi'an: Xi'an Jiaotong University Press) p78 (in Chinese) [刘恩科, 朱秉升, 罗晋生 1998 半导体物理学 (第一版)(西安: 西安交通大学出版社) 第78页]
[21] Ji Z G 2005 Semiconductor Physics (Hangzhou: Zhejiang University Publishing House) p134 (in Chinese) [季振国 2005半导体物理 (杭州: 浙江大学出版社)第134页]
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