scholarly journals Metal phosphides as potential thermoelectric materials

2017 ◽  
Vol 5 (47) ◽  
pp. 12441-12456 ◽  
Author(s):  
Jan-Hendrik Pöhls ◽  
Alireza Faghaninia ◽  
Guido Petretto ◽  
Umut Aydemir ◽  
Francesco Ricci ◽  
...  
Keyword(s):  
Thermoelectric Materials ◽  
Thermoelectric Performance ◽  
Band Structures ◽  
Electronic Band ◽  
Metal Phosphides ◽  
Electronic Band Structures ◽  
Thermal Conductivities

Metal phosphides are predicted to have high thermoelectric performance due to enhanced electronic band structures and low thermal conductivities.

scholarly journals Structural Analysis, Phase Stability, Electronic Band Structures, and Electric Transport Types of (Bi2)m(Bi2Te3)n by Density Functional Theory Calculations

2021 ◽  
Vol 11 (23) ◽  
pp. 11341
Author(s):  
Sungjin Park ◽  
Byungki Ryu ◽  
SuDong Park
Keyword(s):  
Density Functional Theory ◽  
Phase Stability ◽  
Thermoelectric Materials ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Electric Transport ◽  
Band Structures ◽  
Electronic Band ◽  
Functional Theory ◽  
Electronic Band Structures

Thermoelectric power generation is a promising candidate for automobile energy harvesting technologies because it is eco-friendly and durable owing to direct power conversion from automobile waste heat. Because Bi−Te systems are well-known thermoelectric materials, research on (Bi2)m(Bi2Te3)n homologous series can aid the development of efficient thermoelectric materials. However, to the best of our knowledge, (Bi2)m(Bi2Te3)n has been studied through experimental synthesis and measurements only. Therefore, we performed density functional theory calculations of nine members of (Bi2)m(Bi2Te3)n to investigate their structure, phase stability, and electronic band structures. From our calculations, although the total energies of all nine phases are slightly higher than their convex hulls, they can be metastable owing to their very small energy differences. The electric transport types of (Bi2)m(Bi2Te3)n do not change regardless of the exchange–correlation functionals, which cause tiny changes in the atomic structures, phase stabilities, and band structures. Additionally, only two phases (Bi8Te9, BiTe) became semimetallic or semiconducting depending on whether spin–orbit interactions were included in our calculations, and the electric transport types of the other phases were unchanged. As a result, it is expected that Bi2Te3, Bi8Te9, and BiTe are candidates for thermoelectric materials for automobile energy harvesting technologies because they are semiconducting.

Electronic band structures of NdFe3(BO3)4 and NdGa3(BO3)4 crystals: ab initio calculations

2021 ◽  
Vol 575 (1) ◽  
pp. 11-17
Author(s):  
S. Krylova ◽  
I. Gudim ◽  
A. Aleksandrovsky ◽  
A. Vtyurin ◽  
A. Krylov
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Band Structures ◽  
Electronic Band ◽  
Electronic Band Structures

scholarly journals Phase-selective active sites on ordered/disordered titanium dioxide enable exceptional photocatalytic ammonia synthesis

2021 ◽  
Author(s):  
Jinsun Lee ◽  
Xinghui Liu ◽  
Ashwani Kumar ◽  
Yosep Hwang ◽  
Eunji Lee ◽  
...  
Keyword(s):  
Titanium Dioxide ◽  
Active Sites ◽  
Rational Design ◽  
Ammonia Synthesis ◽  
Reduction Reaction ◽  
Band Structures ◽  
Electronic Band ◽  
Defect Sites ◽  
Electronic Band Structures ◽  
Reaction Routes

This work highlights the importance of a rational design for more energetically suitable nitrogen reduction reaction routes and mechanisms by regulating the electronic band structures with phase-selective defect sites.

Molecular Vibrations in the Exciton Theory for Molecular Aggregates. II. Dimeric Systems

1961 ◽  
Vol 14 (3) ◽  
pp. 344 ◽  
Author(s):  
EG McRae
Keyword(s):  
Absorption Spectrum ◽  
Perturbation Theory ◽  
Fluorescence Spectra ◽  
Numerical Calculations ◽  
Molecular Vibrations ◽  
Molecular Aggregates ◽  
Absorption And Fluorescence Spectra ◽  
Band Structures ◽  
Electronic Band ◽  
Electronic Band Structures

The theory of Part I of this series (McRae 1961) is developed in detail for dimeric systems. The simplest possible theory of the exciton states for a system of two non-rigid molecules is obtained through the use of perturbation theory. The theory makes possible the prediction of electronic band structures in absorption and fluorescence spectra as functions of the theoretical Davydov splitting for two rigid molecules. Numerical calculations are made for a dimer of a typical dye, and the results are compared with the observed absorption spectrum of the 1,1'-diethyl-2,2'-pyridocyanine iodide dimer.

scholarly journals CdXO3 (X = C, Si, Ge, Sn, Pb) electronic band structures

2009 ◽  
Vol 480 (4-6) ◽  
pp. 273-277 ◽  
Author(s):  
C.A. Barboza ◽  
J.M. Henriques ◽  
E.L. Albuquerque ◽  
E.W.S. Caetano ◽  
V.N. Freire ◽  
...  
Keyword(s):  
Band Structures ◽  
Electronic Band ◽  
Electronic Band Structures

scholarly journals Online search tool for graphical patterns in electronic band structures

2018 ◽  
Vol 4 (1) ◽  
Author(s):  
Stanislav S. Borysov ◽  
Bart Olsthoorn ◽  
M. Berk Gedik ◽  
R. Matthias Geilhufe ◽  
Alexander V. Balatsky
Keyword(s):  
Online Search ◽  
Band Structures ◽  
Electronic Band ◽  
Search Tool ◽  
Electronic Band Structures
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