scholarly journals Understanding the temperature dependence of Seebeck coefficient from first-principles band structure calculations for organic thermoelectric materials

CCS Chemistry ◽  
2021 ◽  
pp. 1-18
Author(s):  
Ran Liu ◽  
Yufei Ge ◽  
Dong Wang ◽  
Zhigang Shuai
Keyword(s):  
Band Structure ◽  
Seebeck Coefficient ◽  
Temperature Dependence ◽  
Thermoelectric Materials ◽  
First Principles ◽  
Organic Thermoelectric Materials ◽  
Band Structure Calculations ◽  
Structure Calculations

New Conjugated Polymers Derived from Carbazole as Thermoelectric Materials

2005 ◽  
Vol 871 ◽  
Author(s):  
Isabelle Lévesque ◽  
Xing Gao ◽  
Christopher I. Ratcliffe ◽  
Dennis D. Klug ◽  
John S. Tse ◽  
...  
Keyword(s):  
Band Structure ◽  
Seebeck Coefficient ◽  
Conjugated Polymers ◽  
Power Factor ◽  
Thermoelectric Materials ◽  
Doping Level ◽  
Room Temperature ◽  
Polymer Structure ◽  
Band Structure Calculations ◽  
Structure Calculations

AbstractNovel poly(3,6-hexyl-2,7-N-octylcarbazole) derivatives and poly(diindolocarbazole)s were synthesized. Optical, electrochemical, electrical and thermoelectric properties were investigated. Band structure calculations were used to predict which polymers were promising as thermoelectric materials. The best combination of Seebeck coefficient and conductivity (power factor) was 9,4 x10-8 Wm-1K-2 with a copolymer of carbazole and thiophene. This corresponds to a ZT at room temperature of 0.0003. Optimization of the polymer structure and doping level should lead to an increased ZT.

Stacking Faults and 3C Quantum Wells in Hexagonal SiC Polytypes

2006 ◽  
Vol 527-529 ◽  
pp. 351-354 ◽  
Author(s):  
M.S. Miao ◽  
Walter R.L. Lambrecht
Keyword(s):  
Band Structure ◽  
Quantum Wells ◽  
First Principles ◽  
Driving Force ◽  
Stacking Faults ◽  
Band Gaps ◽  
Partial Dislocations ◽  
Band Structure Calculations ◽  
Thermodynamic Driving Force ◽  
Structure Calculations

The electronic driving force for growth of stacking faults (SF) in n-type 4H SiC under annealing and in operating devices is discussed. This involves two separate aspects: an overall thermodynamic driving force due to the capture of electrons in interface states and the barriers that need to be overcome to create dislocation kinks which advance the motion of partial dislocations and hence expansion of SF. The second problem studied in this paper is whether 3C SiC quantum wells in 4H SiC can have band gaps lower than 3C SiC. First-principles band structure calculations show that this is not the case due to the intrinsic screening of the spontaneous polarization fields.

Specific Peculiarities of the Electronic Structure of SrPb3Br8 As Evidenced from First-Principles DFT Band-Structure Calculations

2019 ◽  
Vol 48 (5) ◽  
pp. 3059-3068 ◽  
Author(s):  
O. Y. Khyzhun ◽  
V. L. Bekenev ◽  
N. M. Denysyuk ◽  
L. I. Isaenko ◽  
A. P. Yelisseyev ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Band Structure ◽  
First Principles ◽  
Band Structure Calculations ◽  
Structure Calculations

The temperature dependence of the resistivity of ferromagnetic metals

1961 ◽  
Vol 263 (1315) ◽  
pp. 473-482 ◽  
Keyword(s):  
Band Structure ◽  
Temperature Dependence ◽  
Fourth Power ◽  
Fractional Change ◽  
Ferromagnetic Metals ◽  
Band Structure Calculations ◽  
Structure Calculations ◽  
Good Agreement

The temperature dependence of the resistivity of nickel and gadolinium has been measured. For nickel, the results are in good agreement with the band-structure calculations of Fletcher (1952); for gadolinium the fractional change in resistivity is almost exactly equal to the fourth power of the reduced magnetization.

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