scholarly journals Electronic structure and thermal conductance of the MASnI3/Bi2Te3 interface: a first-principles study

2022 ◽  
Vol 12 (1) ◽  
Author(s):  
Masayuki Morimoto ◽  
Shoya Kawano ◽  
Shotaro Miyamoto ◽  
Koji Miyazaki ◽  
Shuzi Hayase ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Composite Material ◽  
First Principles ◽  
High Performance ◽  
Thermal Conductance ◽  
Electronic States ◽  
Interface Structure ◽  
First Principles Calculations ◽  
Interfacial Thermal Conductance ◽  
Interface Structures

AbstractTo develop high-performance thermoelectric devices that can be created using printing technology, the interface of a composite material composed of MASnI3 and Bi2Te3, which individually show excellent thermoelectric performance, was studied based on first-principles calculations. The structural stability, electronic state, and interfacial thermal conductance of the interface between Bi2Te3 and MASnI3 were evaluated. Among the interface structure models, we found stable interface structures and revealed their specific electronic states. Around the Fermi energy, the interface structures with TeII and Bi terminations exhibited interface levels attributed to the overlapping electron densities for Bi2Te3 and MASnI3 at the interface. Calculation of the interfacial thermal conductance using the diffuse mismatch model suggested that construction of the interface between Bi2Te3 and MASnI3 could reduce the thermal conductivity. The obtained value was similar to the experimental value for the inorganic/organic interface.

scholarly journals Interfacial Thermal Conductance across Graphene/MoS2 van der Waals Heterostructures

Energies ◽  
2020 ◽  
Vol 13 (21) ◽  
pp. 5851
Author(s):  
Shuang Wu ◽  
Jifen Wang ◽  
Huaqing Xie ◽  
Zhixiong Guo
Keyword(s):  
Thermal Conductivity ◽  
First Principles ◽  
Van Der Waals ◽  
Thermal Conductance ◽  
Md Simulations ◽  
Monolayer Graphene ◽  
Density Of State ◽  
Interfacial Thermal Conductance ◽  
Van Der Waals Heterostructure ◽  
Phonon Spectra

The thermal conductivity and interface thermal conductance of graphene stacked MoS2 (graphene/MoS2) van der Waals heterostructure were studied by the first principles and molecular dynamics (MD) simulations. Firstly, two different heterostructures were established and optimized by VASP. Subsequently, we obtained the thermal conductivity (K) and interfacial thermal conductance (G) via MD simulations. The predicted Κ of monolayer graphene and monolayer MoS2 reached 1458.7 W/m K and 55.27 W/m K, respectively. The thermal conductance across the graphene/MoS2 interface was calculated to be 8.95 MW/m2 K at 300 K. The G increases with temperature and the interface coupling strength. Finally, the phonon spectra and phonon density of state were obtained to analyze the changing mechanism of thermal conductivity and thermal conductance.

Quadruple-layers group-IV tellurides: Low thermal conductivity and high performance two-dimensional thermoelectric materials

2021 ◽  
Author(s):  
Qianglin Wei ◽  
Xueliang Zhu ◽  
Peng-Fei Liu ◽  
Yiyuan Wu ◽  
Jiangjiang Ma ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Thermoelectric Properties ◽  
Thermoelectric Materials ◽  
First Principles ◽  
High Performance ◽  
Group Iv ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Low Thermal Conductivity

Through first-principles calculations, we report the thermoelectric properties of two-dimensional (2D) hexagonal group-IV tellurides XTe (X= Ge, Sn and Pb), with quadruple layers (QL) in Te-X-X-Te stackting sequence, as promising...

scholarly journals First principles calculations of the structural, electronic, magnetic, and thermodynamic properties of the Nd2MgGe2 and Gd2MgGe2 intermetallic compounds

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
S. Menouer ◽  
O. Miloud Abid ◽  
A. Benzair ◽  
A. Yakoubi ◽  
H. Khachai ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Thermodynamic Properties ◽  
Ground State ◽  
First Principles ◽  
Essential Role ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Rare Earth Compounds ◽  
First Principles Calculations ◽  
Antiferromagnetic Ground State

AbstractIn recent years the intermetallic ternary RE2MgGe2 (RE = rare earth) compounds attract interest in a variety of technological areas. We therefore investigate in the present work the structural, electronic, magnetic, and thermodynamic properties of Nd2MgGe2 and Gd2MgGe2. Spin–orbit coupling is found to play an essential role in realizing the antiferromagnetic ground state observed in experiments. Both materials show metallicity and application of a Debye-Slater model demonstrates low thermal conductivity and little effects of the RE atom on the thermodynamic behavior.

scholarly journals Computational screening of phosphite derivatives as high-performance additives in high-voltage Li-ion batteries

RSC Advances ◽  
2017 ◽  
Vol 7 (32) ◽  
pp. 20049-20056 ◽  
Author(s):  
Young-Kyu Han ◽  
Jaeik Yoo ◽  
Taeeun Yim
Keyword(s):  
High Voltage ◽  
First Principles ◽  
High Performance ◽  
First Principles Calculations ◽  
Li Ion Batteries ◽  
Computational Screening ◽  
Screening Protocol ◽  
Li Ion ◽  
Performance Additives ◽  
Additive Materials

We presented a computational screening protocol for the efficient development of cathode-electrolyte interphase (CEI)-forming additive materialsviathe first-principles calculations.

Influence of the interface structure and strain on the rectification performance of lateral MoS2/graphene heterostructure devices

2022 ◽  
Author(s):  
Shun Song ◽  
Jian Gong ◽  
Xiangwei Jiang ◽  
Shenyuan Yang
Keyword(s):  
Transport Properties ◽  
Quantum Transport ◽  
First Principles ◽  
Interface Structure ◽  
First Principles Calculations ◽  
Heterostructure Devices

We systematically study the influence of interface configuration and strain on the electronic and transport properties of lateral MoS2/graphene heterostructures by first-principles calculations and quantum transport simulations.

Theoretical search for high-performance thermoelectric donor–acceptor copolymers: the role of super-exchange couplings

2020 ◽  
Vol 8 (41) ◽  
pp. 21852-21861
Author(s):  
Xue Yong ◽  
Gang Wu ◽  
Wen Shi ◽  
Zicong Marvin Wong ◽  
Tianqi Deng ◽  
...  
Keyword(s):  
Effective Mass ◽  
Power Factor ◽  
First Principles ◽  
High Performance ◽  
First Principles Calculations ◽  
Thermoelectric Power Factor ◽  
Hole Effective Mass ◽  
Donor Acceptor ◽  
Weak Electron

First-principles calculations of a series of representing D–A copolymers demonstrated the strong Super-Exchange couplings induce not only small hole effective mass but also weak electron-phonon couplings, and eventually high thermoelectric power factor.

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