Phonon transport in the ground state of two-dimensional silicon and germanium

RSC Advances ◽  
2016 ◽  
Vol 6 (74) ◽  
pp. 69956-69965 ◽  
Author(s):  
Yang Han ◽  
Jinming Dong ◽  
Guangzhao Qin ◽  
Ming Hu
Keyword(s):  
Thermal Conductivity ◽  
Ground State ◽  
Phonon Transport ◽  
Two Dimensional ◽  
Silicon And Germanium

Lower thermal conductivity and intrinsic electronic bandgap make large honeycomb dumbbell silicene/germanene prospective in future thermoelectrics.

Theoretical Thermal Conductivity of Periodic Two-Dimensional Nanocomposites

2003 ◽  
Vol 793 ◽  
Author(s):  
Ronggui Yang ◽  
Gang Chen
Keyword(s):  
Thermal Conductivity ◽  
Lattice Thermal Conductivity ◽  
High Efficiency ◽  
Transport Model ◽  
Cell Interaction ◽  
Phonon Transport ◽  
Two Dimensional ◽  
Boltzmann Transport ◽  
Volumetric Fraction ◽  
Strong Function

ABSTRACTA phonon Boltzmann transport model is established to study the lattice thermal conductivity of nanocomposites with nanowires embedded in a host semiconductor material. Special attention has been paid to cell-cell interaction using periodic boundary conditions. The simulation shows that the temperature profiles in nanocomposites are very different from those in conventional composites, due to ballistic phonon transport at nanoscale. The thermal conductivity of periodic 2-D nanocomposites is a strong function of the size of the embedded wires and the volumetric fraction of the constituent materials. At constant volumetric fraction the smaller the wire diameter, the smaller is the thermal conductivity of periodic two-dimensional nanocomposites. For fixed silicon wire dimension, the lower the atomic percentage of germanium, the lower the thermal conductivity of the nanocomposites. The results of this study can be used to direct the development of high efficiency thermoelectric materials.

Molecular Dynamics Simulation of the Thermal Conductivity of Silicon-Germanene Nanoribbon (SiGeNR): A Comparison with Silicene Nanoribbon (SiNR) and Germanene Nanoribbon (GeNR)

2015 ◽  
Vol 1105 ◽  
pp. 285-289 ◽  
Author(s):  
Jessa Mae P. Tagalog ◽  
Cachey Girly Alipala ◽  
Giovanni J. Paylaga ◽  
Naomi T. Paylaga ◽  
Rolando V. Bantaculo
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Silicon Germanium ◽  
Large Scale ◽  
Room Temperature ◽  
Single Layer ◽  
Dynamics Simulation ◽  
Two Dimensional ◽  
Silicon And Germanium ◽  
Dynamics Simulations

This study examines the nature of thermal transport properties of single layer two-dimensional honeycomb structures of silicon-germanene nanoribbon (SiGeNR), silicene nanoribbon (SiNR) and germanene nanoribbon (GeNR) which have not yet been characterized experimentally. SiGeNR, SiNR and GeNR are the allotropes of silicon-germanium, silicon and germanium, respectively, withsp2hybridization. The thermal conductivity of the materials has been investigated using Tersoff potential through LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) by performing the molecular-dynamics simulations. The temperature is varied (50 K, 77 K, 150 K, 300 K, 500 K, 700 K, 1000 K, and 1200 K) with fixed nanoribbon dimension of 50 nm × 10 nm. The length is also varied (10 nm, 20 nm, 30 nm, 40 nm, and 50 nm) while the temperature is fixed at room temperature and the width is also fixed at 10 nm. The obtained results showed that the thermal conductivity of SiGeNR at room temperature is approximately 10 times higher than GeNR and approximately 6 times higher compared to SiNR. The thermal conductivity increases as the temperature is increased from 50 K – 300 K, and as the temperature is further increased, the thermal conductivity decreases with temperature. Moreover, the thermal conductivity in SiGeNR, SiNR, and GeNR increases as the length is being increased. Predicting new features of SiGeNR, SiNR and GeNR open new possibilities for nanoelectronic device applications of group IV two-dimensional materials.

Signatures of Coherent Phonon Transport in Ultralow Thermal Conductivity Two-Dimensional Ruddlesden–Popper Phase Perovskites

ACS Nano ◽  
2021 ◽  
Author(s):  
Alexander D. Christodoulides ◽  
Peijun Guo ◽  
Lingyun Dai ◽  
Justin M. Hoffman ◽  
Xiaotong Li ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Phonon Transport ◽  
Coherent Phonon ◽  
Two Dimensional

scholarly journals Uniform Strain-Dependent Thermal Conductivity of Pentagonal and Hexagonal Silicene

2021 ◽  
Vol 8 ◽  
Author(s):  
Huake Liu ◽  
Guangzhao Qin ◽  
Ming Hu
Keyword(s):  
Thermal Conductivity ◽  
Detailed Analysis ◽  
Group Velocity ◽  
Phonon Transport ◽  
Two Dimensional ◽  
Transport Behavior ◽  
Out Of Plane ◽  
The Difference ◽  
Silicon Based ◽  
Strain Dependent

Two-dimensional (2D) pentagonal monolayer structures have shown promising characteristics and fascinating physical and chemical properties. The disparate strain-dependent thermal conductivity of two-dimensional penta-structures was reported, but the difference between the silicon-based pentagonal and hexagonal structures is barely researched. In this work, based on first-principles calculations, we studied the strain-modulated phonon transport behavior of two 2D pentagonal (penta-SiH and bilayer penta-Si) and one hexagonal silicene structures (H-silicene), of which the penta-SiH and H-silicene mean the structures are hydrogenated for the purpose of thermodynamical stability. We found that the silicon-based pentagonal structure also presented a different strain-dependent thermal conductivity from other pentagonal materials, such as penta-graphene, penta-SiC, or penta-SiN. Moreover, even with the similar strain-dependent thermal transport behavior in penta-SiH and bilayer penta-silicene, we find that the governing mechanism is still different. For both pentagonal silicene structures, the thermal conductivity presents a large improvement at first as the tensile strain increases from 0 to 10% and then stabilizes with a strain larger than 10%. A detailed analysis shows that the in-plane modes contributed the most part to the group velocity enhancement under strains in penta-SiH which is opposite from the bilayer penta-graphene, although the phonon group velocity and phonon lifetime of both structures increase with applied strain. On the other hand, a similarity was found in pentagonal silicene and hexagonal silicene despite the differences in geometry structures. Furthermore, based on the detailed analysis between the pentagonal (penta-SiH) and hexagonal silicene structures (H-silicene), the difference in out-of-plane phonon scattering cannot be ignored: different major scattering channels of the out-of-plane flexural modes result in different thermal conductivity sensitivity to strains, and the disparity in anharmonicity leads to different thermal conductivity under no strain.

Two-dimensional bucking structure induces the ultra-low thermal conductivity: A comparative study of the group GaX (X = N, P, As)

2022 ◽  
Author(s):  
Chen Shen ◽  
Niloofar Hadaeghi ◽  
Harish K. Singh ◽  
Teng Long ◽  
Ling Fan ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Gallium Nitride ◽  
Comparative Study ◽  
Transport Properties ◽  
Honeycomb Structure ◽  
Phonon Transport ◽  
Two Dimensional ◽  
Low Thermal Conductivity

With the successful synthesis of the two-dimensional (2D) gallium nitride (GaN) in a planar honeycomb structure, the phonon transport properties of 2D GaN have been reported. However, it still remains...

Influence of heat source size and film thickness on phonon transport in a two-dimensional thin film

2014 ◽  
Vol 39 (2) ◽  
Author(s):  
Haider Ali ◽  
Bekir S. Yilbas
Keyword(s):  
Thin Film ◽  
Thermal Conductivity ◽  
Heat Source ◽  
Film Thickness ◽  
Thermal Resistance ◽  
Effective Thermal Conductivity ◽  
Phonon Transport ◽  
Source Size ◽  
Two Dimensional ◽  
Ballistic Phonons

Abstract.Phonon transport in a two-dimensional thin silicon film is considered and the effect of heat source size and the film thickness on the transport characteristics is examined. Frequency dependent Boltzmann equation is incorporated in the analysis to account for the contribution of the ballistic phonons to the energy transport. Equivalent equilibrium temperature is introduced to assess the thermal resistance during the phonon transport in the film. The numerical scheme with the appropriate boundary conditions is used to predict the transport properties, including the effective thermal conductivity, of the thin film. It is found that the heat source size and the film thickness influence the thermal resistance of the film almost equally. The ballistic phonons reduce the film thermal resistance while suppressing the effective thermal conductivity in the thin film.

scholarly journals Decoupling electron and phonon transport in single-nanowire hybrid materials for high-performance thermoelectrics

2021 ◽  
Vol 7 (20) ◽  
pp. eabe6000
Author(s):  
Lin Yang ◽  
Madeleine P. Gordon ◽  
Akanksha K. Menon ◽  
Alexandra Bruefach ◽  
Kyle Haas ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Thermal Transport ◽  
Electrical Transport ◽  
High Performance ◽  
Figure Of Merit ◽  
Phonon Transport ◽  
Core Shell ◽  
Nanowire Diameter ◽  
High Performing ◽  
Polycrystalline Thin Films

Organic-inorganic hybrids have recently emerged as a class of high-performing thermoelectric materials that are lightweight and mechanically flexible. However, the fundamental electrical and thermal transport in these materials has remained elusive due to the heterogeneity of bulk, polycrystalline, thin films reported thus far. Here, we systematically investigate a model hybrid comprising a single core/shell nanowire of Te-PEDOT:PSS. We show that as the nanowire diameter is reduced, the electrical conductivity increases and the thermal conductivity decreases, while the Seebeck coefficient remains nearly constant—this collectively results in a figure of merit, ZT, of 0.54 at 400 K. The origin of the decoupling of charge and heat transport lies in the fact that electrical transport occurs through the organic shell, while thermal transport is driven by the inorganic core. This study establishes design principles for high-performing thermoelectrics that leverage the unique interactions occurring at the interfaces of hybrid nanowires.

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.

Magnetic and phonon transport properties of two-dimensional room-temperature ferromagnet VSe2

2021 ◽  
Author(s):  
Haohao Sheng ◽  
Haoxiang Long ◽  
Guanzhen Zou ◽  
Dongmei Bai ◽  
Junting Zhang ◽  
...  
Keyword(s):  
Transport Properties ◽  
Room Temperature ◽  
Phonon Transport ◽  
Two Dimensional
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