Theoretical investigation of the thermoelectric transport properties of BaSi2

doi:10.1088/1674-1056/20/4/046103

Abstract The full-potential linear augmented plane wave method based on density functional theory is employed to investigate the electronic structure of BaSi₂. With the constant relaxation time and rigid band approximation, the electrical conductivity, Seebeck coefficient and figure of merit are calculated by using Boltzmann transport theory, further evaluated as a function of carrier concentration. We find that the Seebeck coefficient is more anisotropic than electrical conductivity. The figure of merit of BaSi₂ is predicted to be quite high at room temperature, implying that optimal doping may be an effective way to improve thermoelectric properties.

Keywords: thermoelectric transport property density functional theory Boltzmann transport theory

Received: 15 August 2010
Revised: 16 November 2010
Accepted manuscript online:

PACS:	61.66.Dk	(Alloys )
	71.20.-b	(Electron density of states and band structure of crystalline solids)
	71.15.-m	(Methods of electronic structure calculations)

Fund: Project supported by the National Basic Research Program of China (Grant No. 2007CB607504) and Graduate Independent Innovation Foundation of Shandong University (Grant No. yzc09076).

Cite this article:

Peng Hua(彭华), Wang Chun-Lei(王春雷), Li Ji-Chao(李吉超), Zhang Rui-Zhi(张睿智), Wang Hong-Chao(王洪超), and Sun Yi(孙毅) Theoretical investigation of the thermoelectric transport properties of BaSi₂ 2011 Chin. Phys. B 20 046103

[1]	Rowe D M 1995 CRC Handbook of Thermoelectrics (Boca Raton: CRC Press) p. 211
[2]	Zhang Q, Zhao X B, Yin H and Zhu T J 2008 J. Alloys Compd. 464 9
[3]	Nolas G S, Wang D and Beekman M 2007 Phys. Rev. B 76 235204
[4]	Peng H, Wang C L, Li J C, Wang H C and Wang M X 2010 Acta Phys. Sin. 59 4123 (in Chinese)
[5]	Li H, Tang X F, Chao W Q and Zhang Q J 2009 Chin. Phys. B 18 287
[6]	Chen Y Q, Luo J, Liang J K, Li J B and Rao G H 2009 Chin. Phys. B 18 4944
[7]	Hashimoto K, Kurosaki K, Imamura Y, Muta H and Yamanaka S 2007 J. Appl. Phys. 102 063703
[8]	Hashimoto K, Kurosaki K, Muta H and Yamanaka S 2008 Mater. Trans. 49 1737
[9]	Zaitsev V K, Fedorov M I, Gurieva E A, Eremin I S, Konstantinov P P, Samunin A Y and Vedernikov M V 2006 Phys. Rev. B 74 045207
[10]	Imai Y, Watanabe A and Mukaida M 2003 J. Alloys Compd. 358 257
[11]	Kishino S, Imai T, Iida T, Nakaishi Y, Shinada M, Takanashi Y and Hamada N 2007 J. Alloys Compd. 428 22
[12]	Nakamura T, Suemasu T, Takakura K, Hasegawa F, Wakahara A and Imai M 2002 Appl. Phys. Lett. 81 1032
[13]	Imai M and Hirano T 1995 J. Alloys Compd. 224 111
[14]	Schwarz K, Blaha P and Madsen G K H 2002 Comput. Phys. Commun. 147 71
[15]	Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[16]	Madsen G K H and Singh D J 2006 Comput. Phys. Commun. 175 67
[17]	Wang D, Tang L, Long M Q and Shuai Z G 2009 J. Chem. Phys. 131 224704
[18]	Evers J 1980 J. Solid State Chem. 32 77
[19]	Morita K, Inomata Y and Suemasu T 2006 Thin Solid Films 508 363 endfootnotesize

[1]	Predicting novel atomic structure of the lowest-energy Fe_nP_13-n(n=0-13) clusters: A new parameter for characterizing chemical stability Yuanqi Jiang(蒋元祺), Ping Peng(彭平). Chin. Phys. B, 2023, 32(4): 047102.
[2]	A theoretical study of fragmentation dynamics of water dimer by proton impact Zhi-Ping Wang(王志萍), Xue-Fen Xu(许雪芬), Feng-Shou Zhang(张丰收), and Xu Wang(王旭). Chin. Phys. B, 2023, 32(3): 033401.
[3]	Plasmonic hybridization properties in polyenes octatetraene molecules based on theoretical computation Nan Gao(高楠), Guodong Zhu(朱国栋), Yingzhou Huang(黄映洲), and Yurui Fang(方蔚瑞). Chin. Phys. B, 2023, 32(3): 037102.
[4]	Ferroelectricity induced by the absorption of water molecules on double helix SnIP Dan Liu(刘聃), Ran Wei(魏冉), Lin Han(韩琳), Chen Zhu(朱琛), and Shuai Dong(董帅). Chin. Phys. B, 2023, 32(3): 037701.
[5]	Effects of π-conjugation-substitution on ESIPT process for oxazoline-substituted hydroxyfluorenes Di Wang(汪迪), Qiao Zhou(周悄), Qiang Wei(魏强), and Peng Song(宋朋). Chin. Phys. B, 2023, 32(2): 028201.
[6]	High-order harmonic generation of the cyclo[18]carbon molecule irradiated by circularly polarized laser pulse Shu-Shan Zhou(周书山), Yu-Jun Yang(杨玉军), Yang Yang(杨扬), Ming-Yue Suo(索明月), Dong-Yuan Li(李东垣), Yue Qiao(乔月), Hai-Ying Yuan(袁海颖), Wen-Di Lan(蓝文迪), and Mu-Hong Hu(胡木宏). Chin. Phys. B, 2023, 32(1): 013201.
[7]	First-principles study of a new BP₂ two-dimensional material Zhizheng Gu(顾志政), Shuang Yu(于爽), Zhirong Xu(徐知荣), Qi Wang(王琪), Tianxiang Duan(段天祥), Xinxin Wang(王鑫鑫), Shijie Liu(刘世杰), Hui Wang(王辉), and Hui Du(杜慧). Chin. Phys. B, 2022, 31(8): 086107.
[8]	Adaptive semi-empirical model for non-contact atomic force microscopy Xi Chen(陈曦), Jun-Kai Tong(童君开), and Zhi-Xin Hu(胡智鑫). Chin. Phys. B, 2022, 31(8): 088202.
[9]	Collision site effect on the radiation dynamics of cytosine induced by proton Xu Wang(王旭), Zhi-Ping Wang(王志萍), Feng-Shou Zhang(张丰收), and Chao-Yi Qian (钱超义). Chin. Phys. B, 2022, 31(6): 063401.
[10]	First principles investigation on Li or Sn codoped hexagonal tungsten bronzes as the near-infrared shielding material Bo-Shen Zhou(周博深), Hao-Ran Gao(高浩然), Yu-Chen Liu(刘雨辰), Zi-Mu Li(李子木),Yang-Yang Huang(黄阳阳), Fu-Chun Liu(刘福春), and Xiao-Chun Wang(王晓春). Chin. Phys. B, 2022, 31(5): 057804.
[11]	Laser-induced fluorescence experimental spectroscopy and theoretical calculations of uranium monoxide Xi-Lin Bai(白西林), Xue-Dong Zhang(张雪东), Fu-Qiang Zhang(张富强), and Timothy C Steimle. Chin. Phys. B, 2022, 31(5): 053301.
[12]	Insights into the adsorption of water and oxygen on the cubic CsPbBr₃ surfaces: A first-principles study Xin Zhang(张鑫), Ruge Quhe(屈贺如歌), and Ming Lei(雷鸣). Chin. Phys. B, 2022, 31(4): 046401.
[13]	Tunable electronic properties of GaS-SnS₂ heterostructure by strain and electric field Da-Hua Ren(任达华), Qiang Li(李强), Kai Qian(钱楷), and Xing-Yi Tan(谭兴毅). Chin. Phys. B, 2022, 31(4): 047102.
[14]	Influence of intramolecular hydrogen bond formation sites on fluorescence mechanism Hong-Bin Zhan(战鸿彬), Heng-Wei Zhang(张恒炜), Jun-Jie Jiang(江俊杰), Yi Wang(王一), Xu Fei(费旭), and Jing Tian(田晶). Chin. Phys. B, 2022, 31(3): 038201.
[15]	Advances and challenges in DFT-based energy materials design Jun Kang(康俊), Xie Zhang(张燮), and Su-Huai Wei(魏苏淮). Chin. Phys. B, 2022, 31(10): 107105.

No Suggested Reading articles found!

Viewed

Full text

Abstract

Cited

Metrics
Related Articles

Theoretical investigation of the thermoelectric transport properties of BaSi2

Cite this article:

Online attention

Theoretical investigation of the thermoelectric transport properties of BaSi₂