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利用全势线性缀加平面波法,对Mg2Si的几何结构和电子结构进行了计算，得到了稳定的晶格参数以及能带和电子态密度.能带结构表明，Mg2Si为间接带隙半导体，禁带宽度为020 eV.在此基础上利用玻尔兹曼输运理论和刚性带近似计算了材料的电导率、Seebeck系数和功率因子.结果表明，在温度为700 K时p型和n型掺杂的Mg2Si功率因子达到最大时的最佳载流子浓度分别为7749×1019 cm-3和
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关键词:
- Mg2Si /
- 全势线性缀加平面波法 /
- 热电输运性质
Full-potential linearized augmented plane wave method and Boltzmann transport properties have been used to investigate the crystal structure and electronic structure of Mg2Si. Electronic conductivity, Seebeck coefficient and power factor are calculated. Energy band structure shows that Mg2Si is an indirect semiconductor with energy band gap of about 020 eV. Transport properties versus the doping level have been calculated for the n type and p type doped materials at 700 K. The optimal carrier concentration corresponding to the maxima of power factor are obtained, which are 7749×1019 cm-3 and 1346×1020 cm-3 for the p-doping and n-doping respectively. Maximum ZT value of 093 has been estimated in combination with experimental data of thermal conductivity. From the transport properties at different temperatures, we found that the ratio of power factor to relaxation time is enhanced when the temperature increases. Optimum doping level of materials used in middle and high temperature range is higher than that of materials used in low temperature.-
Keywords:
- Mg2Si /
- full-potential linearized augmented plane wave method /
- thermoelectric transport property
[1] ［1］ Liu W S, Zhang B P, Li J F, Zhang H L, Zhao L D 2008 Acta Phys. Sin. 57 3791 (in Chinese)［刘玮书、 张波萍、李敬锋、张海龙、赵立东 2008 57 3791］
[2] ［2］ Hochbaum A I, Chen P K, Delgado R D, Liang W J, Garnett E C, Najarian M, Majumdar A, Yang P D 2008 Nature 451 163
[3] ［3］ Tang X F, Chen L D, Goto T, Hiraial T, Yuan R Z 2002 Acta Phys. Sin. 51 2823 (in Chinese)［唐新峰、 陈立东、後藤孝、平井敏雄、袁润章 2002 51 2823］
[4] ［4］ Cai K F, Yan C, He Z M, Cui J L, Stiewe C, Müller E, Li H 2009 J. Alloys Compd. 469 499
[5] ［5］ Goldsmid H J 1964 Thermoelectric Refrigeration (New York: Plenum) p37
[6] ［6］ Jang J, Xu G J, Cui P, Chen L D 2006 Acta Phys. Sin. 55 4849 (in Chinese)［蒋俊、许高杰、崔平、陈立东 2006 55 4849］
[7] ［7］ Tung Y W, Cohen M L 1969 Phys. Rev. 180 823
[8] ［8］ Heller M W, Nasby R D, Johnson R T 1976 J. Appl. Phys. 47 4113
[9] ［9］ Kajikawa T, Shida K, Shiraishi K, Ito K, Omori T, Hirai M, Shonan T 1998 Proceedings of the 17th International Conference on Thermoelectrics (Nagoya: IEEE) p362
[10] ］ Tani J I, Kido H 2007 Intermetallics 15 1202
[11] ］ Zhang Q, Yin H, Zhao X B, He J, Ji X H, Zhu T J, Tritt T M 2008 Phys. Stat. Sol. (a) 205 1657
[12] ］ Zhang Q, He J, Zhao X B, Zhang S N, Zhu T J, Yin H, Tritt T M 2008 J. Phys. D 41 185103
[13] ］ Corkill J L, Cohen M L 1993 Phys. Rev. B 48 17138
[14] ］ Tani J I, Kido H 2008 Comput. Mater. Sci. 42 531
[15] ］ Tani J I, Kido H 2008 Intermetallics 16 418
[16] ］ Liu N N, Song R B, Sun H Y, Du D W 2008 Acta Phys. Sin. 57 7145 (in Chinese)［刘娜娜、宋仁伯、孙翰英、杜大伟 2008 57 7145］
[17] ］Akasaka M, Iida T, Matsumoto A, Yamanaka K, Takanashi Y, Imai T, Hamada N 2008 J. Appl. Phys. 104 013703
[18] ］ Blaha P, Schwarz K, Madsen G K H, Kvasnicka D, Luitz J 2001 WIEN2K, An Augmented Plane Wave Plus Local Orbitals Program for Calculating Crystal Properties (Vienna: Technische Universitt Wien )
[19] ］ Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[20] ］ Madsen G K H, Singh D J 2006 Comput. Phys. Commun. 175 67
[21] ］ Lykke L, Iversen B B, Madsen G K H 2006 Phys. Rev. B 73 195121
[22] ］ Yang J, Li H M, Wu T, Zhang W Q, Chen L D, Yang J H 2008 Adv. Funct. Mater. 18 2880
[23] ］ Singh D J 2008 Phys. Rev. B 76 085110
[24] ］ Wang W, Wang Z Y, Wang L L, Liu H J, Shi J, Li H, Tang X F 2009 J. Appl. Phys. 105 013709
[25] ］ Li J C, Wang C L, Wang M X, Peng H, Zhang R Z, Zhao M L, Liu J, Zhang J L , Mei L M 2009 J. Appl. Phys. 105 043503
[26] ］Akasaka M, Iida T, Matsumoto A, Yamanaka K, Takanashi Y, Imai T, Noriaki H 2008 J. Appl. Phys. 104 013703
[27] ］ Feng D, Jin G J 2003 Condensed Matter Physics (Vol.1) (Beijing: Higher Education Press) p227 (in Chinese) ［冯端、金国钧 2003 凝聚态物理学(上卷)(北京:高等教育出版社) 第227页］
[28] ］ Scheidemantel T J, Ambrosch-Draxl C, Thonhauser T, Badding J V, Sofo J O 2003 Phys. Rev. B 68 125210
[29] ］ Anastassakis E, Hawranek J P 1972 Phys. Rev. B 5 4003
[30] ］ Kalarasse F, Bennecer B 2008 J. Phys. Chem. Solids 9 1775
[31] ］ Morris R G, Redin R D, Danielson G C 1958 Phys. Rev. 109 1909
[32] ］ Akasaka M, Iida T, Nemoto T, Soga J, Sato J，Makino K, Fukano M, Takanashi Y 2007 J. Cryst. Growth 304 196
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[1] ［1］ Liu W S, Zhang B P, Li J F, Zhang H L, Zhao L D 2008 Acta Phys. Sin. 57 3791 (in Chinese)［刘玮书、 张波萍、李敬锋、张海龙、赵立东 2008 57 3791］
[2] ［2］ Hochbaum A I, Chen P K, Delgado R D, Liang W J, Garnett E C, Najarian M, Majumdar A, Yang P D 2008 Nature 451 163
[3] ［3］ Tang X F, Chen L D, Goto T, Hiraial T, Yuan R Z 2002 Acta Phys. Sin. 51 2823 (in Chinese)［唐新峰、 陈立东、後藤孝、平井敏雄、袁润章 2002 51 2823］
[4] ［4］ Cai K F, Yan C, He Z M, Cui J L, Stiewe C, Müller E, Li H 2009 J. Alloys Compd. 469 499
[5] ［5］ Goldsmid H J 1964 Thermoelectric Refrigeration (New York: Plenum) p37
[6] ［6］ Jang J, Xu G J, Cui P, Chen L D 2006 Acta Phys. Sin. 55 4849 (in Chinese)［蒋俊、许高杰、崔平、陈立东 2006 55 4849］
[7] ［7］ Tung Y W, Cohen M L 1969 Phys. Rev. 180 823
[8] ［8］ Heller M W, Nasby R D, Johnson R T 1976 J. Appl. Phys. 47 4113
[9] ［9］ Kajikawa T, Shida K, Shiraishi K, Ito K, Omori T, Hirai M, Shonan T 1998 Proceedings of the 17th International Conference on Thermoelectrics (Nagoya: IEEE) p362
[10] ］ Tani J I, Kido H 2007 Intermetallics 15 1202
[11] ］ Zhang Q, Yin H, Zhao X B, He J, Ji X H, Zhu T J, Tritt T M 2008 Phys. Stat. Sol. (a) 205 1657
[12] ］ Zhang Q, He J, Zhao X B, Zhang S N, Zhu T J, Yin H, Tritt T M 2008 J. Phys. D 41 185103
[13] ］ Corkill J L, Cohen M L 1993 Phys. Rev. B 48 17138
[14] ］ Tani J I, Kido H 2008 Comput. Mater. Sci. 42 531
[15] ］ Tani J I, Kido H 2008 Intermetallics 16 418
[16] ］ Liu N N, Song R B, Sun H Y, Du D W 2008 Acta Phys. Sin. 57 7145 (in Chinese)［刘娜娜、宋仁伯、孙翰英、杜大伟 2008 57 7145］
[17] ］Akasaka M, Iida T, Matsumoto A, Yamanaka K, Takanashi Y, Imai T, Hamada N 2008 J. Appl. Phys. 104 013703
[18] ］ Blaha P, Schwarz K, Madsen G K H, Kvasnicka D, Luitz J 2001 WIEN2K, An Augmented Plane Wave Plus Local Orbitals Program for Calculating Crystal Properties (Vienna: Technische Universitt Wien )
[19] ］ Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[20] ］ Madsen G K H, Singh D J 2006 Comput. Phys. Commun. 175 67
[21] ］ Lykke L, Iversen B B, Madsen G K H 2006 Phys. Rev. B 73 195121
[22] ］ Yang J, Li H M, Wu T, Zhang W Q, Chen L D, Yang J H 2008 Adv. Funct. Mater. 18 2880
[23] ］ Singh D J 2008 Phys. Rev. B 76 085110
[24] ］ Wang W, Wang Z Y, Wang L L, Liu H J, Shi J, Li H, Tang X F 2009 J. Appl. Phys. 105 013709
[25] ］ Li J C, Wang C L, Wang M X, Peng H, Zhang R Z, Zhao M L, Liu J, Zhang J L , Mei L M 2009 J. Appl. Phys. 105 043503
[26] ］Akasaka M, Iida T, Matsumoto A, Yamanaka K, Takanashi Y, Imai T, Noriaki H 2008 J. Appl. Phys. 104 013703
[27] ］ Feng D, Jin G J 2003 Condensed Matter Physics (Vol.1) (Beijing: Higher Education Press) p227 (in Chinese) ［冯端、金国钧 2003 凝聚态物理学(上卷)(北京:高等教育出版社) 第227页］
[28] ］ Scheidemantel T J, Ambrosch-Draxl C, Thonhauser T, Badding J V, Sofo J O 2003 Phys. Rev. B 68 125210
[29] ］ Anastassakis E, Hawranek J P 1972 Phys. Rev. B 5 4003
[30] ］ Kalarasse F, Bennecer B 2008 J. Phys. Chem. Solids 9 1775
[31] ］ Morris R G, Redin R D, Danielson G C 1958 Phys. Rev. 109 1909
[32] ］ Akasaka M, Iida T, Nemoto T, Soga J, Sato J，Makino K, Fukano M, Takanashi Y 2007 J. Cryst. Growth 304 196
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