First principle investigation of the electronic and thermoelectric properties of Mg2C

doi:10.1088/1674-1056/25/2/026402

Abstract In this paper, electronic and thermoelectric properties of Mg₂C are investigated by using first principle pseudo potential method based on density functional theory and Boltzmann transport equations. We calculate the lattice parameters, bulk modulus, band gap and thermoelectric properties (Seebeck coefficient, electrical conductivity, and thermal conductivity) of this material at different temperatures and compare them with available experimental and other theoretical data. The calculations show that Mg₂C is indirect band semiconductor with a band gap of 0.75 eV. The negative value of Seebeck coefficient shows that the conduction is due to electrons. The electrical conductivity decreases with temperature and Power factor (PF) increases with temperature. The thermoelectric properties of Mg₂C have been calculated in a temperature range of 100 K-1200 K.

Keywords: semiconductors thermoelectric and thermo magnetic effects electric and thermal conductivity density functional theory

Received: 15 September 2015
Revised: 25 October 2015
Accepted manuscript online:

PACS:	64.70.kg	(Semiconductors)
	72.15.Jf	(Thermoelectric and thermomagnetic effects)
	74.25.fc	(Electric and thermal conductivity)
	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)

Corresponding Authors: Kulwinder Kaur
E-mail: kulwinderphysics@gmail.com

Cite this article:

Kulwinder Kaur, Ranjan Kumar First principle investigation of the electronic and thermoelectric properties of Mg₂C 2016 Chin. Phys. B 25 026402

[1]	Wood C 1988 Rep. Prog. Phys. 51 459
[2]	Liu Z, Watanabe M and Hanabusa M 2001 Thin Solid Films 381 262
[3]	Borisenko E V and Filonov A B 2000 General Material Aspects (Berlin: Springer-Verlag) pp. 1-79
[4]	DiSalvo F J 1999 Science 285 703
[5]	Snyder G J and Ursell T S 2003 Phys. Rev. Lett. 91 148301
[6]	Morris R G, Redin R D and Danielson G C 1958 Phys. Rev. 109 1909
[7]	Akasaka M, Iida T, Matsumoto A, Yamanaka K, Takanashi Y, Imai T and Hamada N 2008 J. Appl. Phys. 104 13703
[8]	Kurakevych O O 2009 J. Superhard Mater. 31 139
[9]	Lee C H, Lambrecht W R L, and Segall B 1995 Phys. Rev. B 51 10392
[10]	Srepusharawoot P, Blomqvist A, Araujo C M, Scheicher R H and Ahuja R 2010 Phys. Rev. B 82 125439
[11]	Corkill J L and Cohen M L 1993 Phys. Rev. B 48 17138
[12]	Karttunen J, Fassler T F, Linnolahti M and Pakkanen T A 2011 Inorg. Chem. 50 1733
[13]	Yamanaka S 2010 Dalton Trans. 39 1901
[14]	Lambert C and Schleyer P V R 1994 Angew. Chem. 106 1187
[15]	Bickelhaupt F M, van Eikema Hommes N J R, Fonseca Guerra C and Baerends E J 1996 Organometallics 15 2923
[16]	Kurakevych O O, Strobel T A, Kim D Y and Cody G D 2013 Angew. Chem. Int. Ed. 52 8930
[17]	Li T, Ju W, Liu H, Cui H, Zhao X, Yong Y and Feng Z 2014 Comput. Mater. Sci. 93 234
[18]	Laref S and Laref A 2008 Comput. Matt. Sci. 44 664
[19]	Chernatynskiy A and Phillpot S R 2015 Phys. Rev. B 92 064303
[20]	J M Ziman 2001 Electrons and Phonons: The Theory of Transport Phenomena in Solids (Oxford Classics Series, Oxford: Clarendon Press)
[21]	Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3864
[22]	Giannozzi P, Baroni S, Bonini N, et al. 2009 J. Phys.: Condens. Matter 21 395502
[23]	Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
[24]	Madsen G K H and Singh D J 2006 Comput. Phys. Commun. 175 67
[25]	Scheidemantel T J, Ambrosch-Draxl C, Thonhauser T, Badding J V and Sofo J O 2003 Phys. Rev. B 68 125210
[26]	Jodin L, Tobola J, Pecheur P, Scherrer H and Kaprzyk S 2004 Phys. Rev. B 70 184207
[27]	Li W, Carrete J, Katcho N A and Mingo N 2014 Comput. Phys. Commun. 185 1747
[28]	Ma J, Li W and Luo X 2014 Appl. Phys. Lett. 105 082103
[29]	Carrete J, Mingo N and Curtarolo S 2014 Appl. Phys. Lett. 105 101907
[30]	Murnaghan F D 1944 Proc Natl. Acad. Sci. USA 30 244
[31]	Kalarasse F and Bennecer B 2008 J. Phys. Chem. Solids 69 1775
[32]	Kurakevych O O and Godec Y L 2014 J. Phys. Chem. C 118 8128
[33]	LaBotz R J, Mason D R and O'Kane D F 1963 J. Electrochem. Soc. 110 127
[34]	Noda Y, Kon H, Furukawa Y, Otsuka N, Nishida I A and Masumoto K 1992 Mater. Trans. JIM 33 851

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First principle investigation of the electronic and thermoelectric properties of Mg₂C