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Title: Full potential calculation of electronics and thermoelectric properties of doped Mg{sub 2}Si

We present the calculations of the electronic structure and transport properties on the anti-fluorite Mg{sub 2}Si using the full potential linearized augmented plane-wave (FP-LAPW) method and the semi-classical Boltzmann theory. The modified Becke-Johnson (mBJ) exchange potentials are used to derive energy gaps and correct band gaps according to experimental values. It is found that Mg{sub 2}Si is an indirect band gap (Γ→X) material with the gap of 0.56 eV which is in good agreement with the experimental observation. Note that the band structure of Mg{sub 2}Si is directly used in combination with the semi-classical Boltzmann theory to obtain the transport coefficients. It is found that the material is the n-type semiconductor with the lowest electron concentration of 3.03×10{sup 14} cm{sup −3} at 300 K. We have also calculated the thermoelectric properties of Mg{sub 2}Si based on the rigid band approximation by varying the p-type and n-type doping levels. At room temperature, the highest power factor for p-type and n-type dopants are obtained at the hole and electron concentration of 1.63×10{sup 20} cm{sup −3} and 1.15×1021 cm{sup −3}, respectively. From the electronic states, we also found that the n-type doping region is dominated by the Mg−2p{sup 6} 3s{sup 2} and Si−3p{supmore » 2} states, while the Mg−2p{sup 6} and Si−3p{sup 2} states are important in the p-type doped Mg{sub 2}Si.« less
Authors:
 [1] ;  [2]
  1. Program of Physics, Faculty of Science, Ubon Ratchathani Rajabhat University, Ubon Ratchathani, 34000 (Thailand)
  2. Computational Materials and Device Physics group, Faculty of Science, Ubon Ratchathani University, Ubon Ratchathani, 34190 (Thailand)
Publication Date:
OSTI Identifier:
22261878
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1566; Journal Issue: 1; Conference: ICPS 2012: 31. international conference on the physics of semiconductors, Zurich (Switzerland), 29 Jul - 3 Aug 2012; Other Information: (c) 2013 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; DOPED MATERIALS; ELECTRONIC STRUCTURE; ELECTRONS; FLUORITE; MAGNESIUM SILICIDES; SEMICONDUCTOR MATERIALS; THERMOELECTRIC PROPERTIES