scholarly journals Phonon thermal conductance across GaN-AlN interfaces from first principles

2019 ◽  
Vol 99 (7) ◽  
Author(s):  
Carlos A. Polanco ◽  
Lucas Lindsay
Keyword(s):  
First Principles ◽  
Thermal Conductance ◽  
Phonon Thermal Conductance

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.

The influence of flaws on phonon thermal conductance in a dielectric quantum wire

2007 ◽  
Vol 40 (22) ◽  
pp. 7159-7165 ◽  
Author(s):  
Yan Wang ◽  
Ling-Ling Wang ◽  
Li-Ming Tang ◽  
BS Zou ◽  
Li-Hua Zhao
Keyword(s):  
Quantum Wire ◽  
Thermal Conductance ◽  
Phonon Thermal Conductance

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.

Significantly enhanced thermoelectric performance of molecular junctions by the twist angle dependent phonon interference effect

2020 ◽  
Vol 8 (23) ◽  
pp. 11884-11891 ◽  
Author(s):  
Yu-Jia Zeng ◽  
Dan Wu ◽  
Xuan-Hao Cao ◽  
Ye-Xin Feng ◽  
Li-Ming Tang ◽  
...  
Keyword(s):  
Interference Effect ◽  
Twist Angle ◽  
Thermal Conductance ◽  
Molecular Junctions ◽  
Thermoelectric Performance ◽  
Phonon Thermal Conductance

The twist angle can induce phonon interference effect in the intermediately coupled molecular junctions and significantly suppress phonon thermal conductance.

Enhanced thermoelectric properties in nanowires of InAs modulated with multiple-stub structures

2019 ◽  
Vol 9 (5) ◽  
pp. 498-502
Author(s):  
Changning Pan ◽  
Jun He ◽  
Zhiming Liu ◽  
Kaixing Shi
Keyword(s):  
Thermoelectric Properties ◽  
Figure Of Merit ◽  
Thermal Conductance ◽  
Volume Ratio ◽  
Electronic Density ◽  
Energy Filtering ◽  
Carrier Energy ◽  
Inas Nanowires ◽  
Scattering Matrix Method ◽  
Phonon Thermal Conductance

The thermoelectric properties of InAs nanowires modulated with the multiple-stub structures are studied using the scattering-matrix method. Owing to the very large surface-to-volume ratio, both the phonon and electron transport sensitively depend on the geometric structure. Carrier energy filtering which locally distorts electronic density of states strongly enhances the thermopower. Thus optimized thermopower, together with the significant reduction of the phonon thermal conductance, yields the high thermoelectric figure of merit ZT to 0.3∼1.9.

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