First principles study of Seebeck coefficients of doped semiconductors ZnTe1-xFx and ZnTe1-yNy

作者: X. H. Yang

DOI: 10.1063/1.3679569

关键词:

摘要: The electron densities of states in semiconductors n-doped ZnTe1−xFx and p-doped ZnTe1−yNy are calculated with the first principles based on density functional theory. F N atoms induce steep (DOSs) conduction valence band edges, respectively, owing to high electronegativities elements as compared Te. results show that lower carrier concentration, sharper DOS, smaller distances Fermi level chemical potential (µ) from edge. It is DOS µ lead larger Seebeck coefficients. For same concentration temperature, coefficients much than ones whole temperature range due near Moreover, power factors those below ∼1200 K, spite electrical conductivities ZnTe1−yNy. investigation this paper further demonstrates only engineering sharp DOSs edges through heavily doping hetero-elements can transport properties be enhanced significantly.

参考文章(24)
C Sevik, T Çağın, None, Assessment of thermoelectric performance of Cu2ZnSnX4, X=S, Se, and Te Applied Physics Letters. ,vol. 95, pp. 112105- ,(2009) , 10.1063/1.3222862
C. Candolfi, B. Lenoir, A. Dauscher, B. Malaman, E. Guilmeau, J. Hejtmanek, J. Tobola, High thermoelectric power factor in Fe-substituted Mo3Sb7 Applied Physics Letters. ,vol. 96, pp. 262103- ,(2010) , 10.1063/1.3457920
Takashi Uemura, Koji Akai, Kenji Koga, Terumitsu Tanaka, Hiroki Kurisu, Setsuo Yamamoto, Kengo Kishimoto, Tsuyoshi Koyanagi, Mitsuru Matsuura, Electronic structure and thermoelectric properties of clathrate compounds Ba8AlxGe46−x Journal of Applied Physics. ,vol. 104, pp. 013702- ,(2008) , 10.1063/1.2947593
H. Xu, K. M. Kleinke, T. Holgate, H. Zhang, Z. Su, T. M. Tritt, H. Kleinke, Thermoelectric performance of NiyMo3Sb7−xTex (y≤0.1, 1.5≤x≤1.7) Journal of Applied Physics. ,vol. 105, pp. 053703- ,(2009) , 10.1063/1.3086641
Lijun Zhang, Mao-Hua Du, D. J. Singh, Zintl-phase compounds withSnSb4tetrahedral anions: Electronic structure and thermoelectric properties Physical Review B. ,vol. 81, pp. 075117- ,(2010) , 10.1103/PHYSREVB.81.075117
M. Christensen, B. B. Iversen, L. Bertini, C. Gatti, M. Toprak, M. Muhammed, E. Nishibori, Structural study of Fe doped and Ni substituted thermoelectric skutterudites by combined synchrotron and neutron powder diffraction and ab initio theory Journal of Applied Physics. ,vol. 96, pp. 3148- 3157 ,(2004) , 10.1063/1.1781762
Raymond Frésard, Denis Pelloquin, Antoine Maignan, Volker Eyert, Christine Martin, Stefan Kremer, Electronic structure and thermoelectric properties of CuRh 1 − x Mg x O 2 Physical Review B. ,vol. 80, pp. 115103- ,(2009) , 10.1103/PHYSREVB.80.115103
Christopher M. Jaworski, Janusz Tobola, E. M. Levin, Klaus Schmidt-Rohr, Joseph P. Heremans, Antimony as an amphoteric dopant in lead telluride Physical Review B. ,vol. 80, pp. 125208- ,(2009) , 10.1103/PHYSREVB.80.125208
K Xiong, G Lee, R P Gupta, W Wang, B E Gnade, Kyeongjae Cho, Behaviour of group IIIA impurities in PbTe: implications to improve thermoelectric efficiency Journal of Physics D. ,vol. 43, pp. 405403- ,(2010) , 10.1088/0022-3727/43/40/405403