scholarly journals Reliable density functional calculations for the electronic structure of thermoelectric material ZnSb

AIP Advances ◽  
2018 ◽  
Vol 8 (10) ◽  
pp. 105211 ◽  
Author(s):  
Guang-Lin Zhao ◽  
Feng Gao ◽  
Diola Bagayoko
Keyword(s):  
Electronic Structure ◽  
Thermoelectric Material ◽  
Density Functional Calculations ◽  
Density Functional

Effect of skeleton conformation on the electronic structure of 50% Ti substituted polysilanes from density functional calculations

2015 ◽  
Vol 202 ◽  
pp. 98-102
Author(s):  
Asanee Somdee ◽  
Malliga Suewattana ◽  
Asawin Sinsarp ◽  
Withoon Chunwachirasiri
Keyword(s):  
Electronic Structure ◽  
Density Functional Calculations ◽  
Density Functional

Electronic Structure of CsBi4Te6

2000 ◽  
Vol 626 ◽  
Author(s):  
P. Larson ◽  
S.D. Mahanti ◽  
D-Y Chung ◽  
M.G. Kanatzidis
Keyword(s):  
Electronic Structure ◽  
Thermoelectric Material ◽  
High Performance ◽  
Figure Of Merit ◽  
Density Functional ◽  
Energy Bands ◽  
Functional Theory ◽  
Energy Characteristics ◽  
Large Anisotropy ◽  
Structure Calculations

ABSTRACTRecently, CsBi4Te6 has been reported as a high-performance thermoelectric material for low temperature applications with a higher thermoelectric figure of merit (ZT ∼ 0.8 at 225 Kelvin) than conventional Bi2-xSbzTe3-ySey alloys at the same temperature. First-principle electronic structure calculations within density functional theory performed on this material give an indirect narrow-gap semiconductor. Dispersions of energy bands along different directions in k-space display large anisotropy and multiple conduction band minima close in energy, characteristics of a good thermoelectric material.

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