Anomalous Effect on the Phononic Thermal Conductivity of Silicene Nanoribbon by Hydrogenation

2015 ◽  
Vol 1105 ◽  
pp. 110-114 ◽  
Author(s):  
Emmanuel Dioresma Monterola ◽  
Naomi Tabudlong Paylaga ◽  
Giovanni Jariol Paylaga ◽  
Rolando Viño Bantaculo
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Silicon Nanowires ◽  
Large Scale ◽  
Massively Parallel ◽  
Two Dimensional ◽  
Phonon Modes ◽  
Anomalous Effect ◽  
Hydrogenated Silicon ◽  
Out Of Plane

Silicene is a two-dimensional (2D) allotrope of silicon known to have a lower thermal conductivity than graphene; thus, more suitable for thermoelectric applications. This paper investigates the effect of hydrogenation on the thermal conductivity of silicene nanoribbon (SiNR) using equilibrium molecular dynamics (EMD) simulations. The simulations were carried out in Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) using a modified Tersoff potential that considers both Si-Si and Si-H interactions. The thermal conductivity of fully hydrogenated silicene nanoribbon (H-SiNR), also known as silicane nanoribbon, was found to be higher than that of pristine SiNR in all the temperatures and dimensions considered here. This anomalous enhancement in the thermal conductivity is similar to that found in hydrogenated silicon nanowires (H-SiNWs). A mechanism for this anomalous effect has been proposed relating the hydrogenation of SiNR with the stiffening and increase of the acoustic out-of-plane flexural (ZA) phonon modes. Also, for both SiNR and H-SiNR, the thermal conductivities generally increase as the dimensions are increased while they generally decrease as the temperatures are increased, in agreement to other reports.

scholarly journals Hydrogenation Dynamics of Biphenylene Carbon (Graphenylene) Membranes

MRS Advances ◽  
2017 ◽  
Vol 2 (29) ◽  
pp. 1571-1576
Author(s):  
Vinicius Splugues ◽  
Pedro Alves da Silva Autreto ◽  
Douglas S. Galvao
Keyword(s):  
Molecular Dynamics ◽  
Large Scale ◽  
Materials Science ◽  
Md Simulations ◽  
Structural Transformations ◽  
Extensive Study ◽  
Massively Parallel ◽  
Porous Membranes ◽  
Two Dimensional ◽  
Reactive Force

ABSTRACTThe advent of graphene created a revolution in materials science. Because of this there is a renewed interest in other carbon-based structures. Graphene is the ultimate (just one atom thick) membrane. It has been proposed that graphene can work as impermeable membrane to standard gases, such argon and helium. Graphene-like porous membranes, but presenting larger porosity and potential selectivity would have many technological applications. Biphenylene carbon (BPC), sometimes called graphenylene, is one of these structures. BPC is a porous two-dimensional (planar) allotrope carbon, with its pores resembling typical sieve cavities and/or some kind of zeolites. In this work, we have investigated the hydrogenation dynamics of BPC membranes under different conditions (hydrogenation plasma density, temperature, etc.). We have carried out an extensive study through fully atomistic molecular dynamics (MD) simulations using the reactive force field ReaxFF, as implemented in the well-known Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) code. Our results show that the BPC hydrogenation processes exhibit very complex patterns and the formation of correlated domains (hydrogenated islands) observed in the case of graphene hydrogenation was also observed here. MD results also show that under hydrogenation BPC structure undergoes a change in its topology, the pores undergoing structural transformations and extensive hydrogenation can produce significant structural damages, with the formation of large defective areas and large structural holes, leading to structural collapse.

scholarly journals Anomalous strain effect on the thermal conductivity of low-buckled two-dimensional silicene

2020 ◽  
Author(s):  
Bin Ding ◽  
Xiaoyan Li ◽  
Wuxing Zhou ◽  
Gang Zhang ◽  
Huajian Gao
Keyword(s):  
Thermal Conductivity ◽  
Strain Effect ◽  
Two Dimensional ◽  
Phonon Modes ◽  
Heat Management ◽  
Anomalous Effect ◽  
Long Wavelength ◽  
Two Dimensional Materials ◽  
Dynamics Simulations ◽  
Energy Conversion Devices

Abstract The thermal conductivity of two-dimensional materials, such as graphene, typically decreases when tensile strain is applied, which softens their phonon modes. Here, we report an anomalous strain effect on the thermal conductivity of monolayer silicene, a representative low-buckled two-dimensional (LB-2D) material. ReaxFF-based molecular dynamics simulations are performed to show that biaxially stretched monolayer silicene exhibits a remarkable increase in the thermal conductivity, by as much as 10 times the freestanding value, with increasing applied strain in the range of [0, 0.1], which is attributed to increased contributions from long-wavelength phonons. A further increase in strain in the range of [0.11, 0.18] results in a plateau of the thermal conductivity in an oscillatory manner, governed by a unique dynamic bonding behavior under extreme loading. This anomalous effect reveals new physical insights into the thermal properties of LB-2D materials and may provide some guidelines for designing heat management and energy conversion devices based on such 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.

Molecular Dynamics Simulations of Thermal Conductivity of Germanene Nanoribbons (GeNR) with Armchair and Zigzag Chirality

2015 ◽  
Vol 772 ◽  
pp. 67-71 ◽  
Author(s):  
Marissa A. Balatero ◽  
Giovanni J. Paylaga ◽  
Naomi T. Paylaga ◽  
Rolando V. Bantaculo
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Large Scale ◽  
Massively Parallel ◽  
Fixed Temperature ◽  
New Material ◽  
Silicene Nanoribbons ◽  
Dynamics Simulations ◽  
Conductivity Behavior ◽  
Nanoscale Level

Germanene, an allotrope of germanium which is a two dimensional material withsp2hybridization, has almost the same properties with graphene except for its buckled structure. In this study, germanium nanoribbon (GeNR) is use for it is still a new material for nanoscale level of research. In this paper, we investigate the effect of chirality on the thermal conductivity of zigzag GeNR (ZGeNR) and armchair GeNR (AGeNR) chiralities using equilibrium molecular dynamics with varied lengths at fixed temperature and varied temperatures at fixed length. The simulations were carried out in Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) using Tersoff potential for the Ge-Ge interactions. The thermal conductivity is calculated using Green-Kubo method. It is found that the chirality can affect the thermal conductivity of GeNR. Our results show that thermal conductivity of AGeNR is higher than ZGeNR in both increasing temperatures and lengths similar to the thermal conductivity behavior obtained in silicene nanoribbons [Int. J. Mech. Mater. Des. 9 (2013) 105].

scholarly journals Study of Thermometry in Two-Dimensional Sb2Te3 from Temperature-Dependent Raman Spectroscopy

2021 ◽  
Vol 16 (1) ◽  
Author(s):  
Manavendra P. Singh ◽  
Manab Mandal ◽  
K. Sethupathi ◽  
M. S. Ramachandra Rao ◽  
Pramoda K. Nayak
Keyword(s):  
Thermal Conductivity ◽  
Raman Spectroscopy ◽  
Temperature Coefficient ◽  
Heat Dissipation ◽  
Peak Position ◽  
Two Dimensional ◽  
Phonon Modes ◽  
Temperature Dependent ◽  
Excellent Candidate ◽  
High Figure

AbstractDiscovery of two-dimensional (2D) topological insulators (TIs) demonstrates tremendous potential in the field of thermoelectric since the last decade. Here, we have synthesized 2D TI, Sb2Te3 of various thicknesses in the range 65–400 nm using mechanical exfoliation and studied temperature coefficient in the range 100–300 K using micro-Raman spectroscopy. The temperature dependence of the peak position and line width of phonon modes have been analyzed to determine the temperature coefficient, which is found to be in the order of 10–2 cm−1/K, and it decreases with a decrease in Sb2Te3 thickness. Such low-temperature coefficient would favor to achieve a high figure of merit (ZT) and pave the way to use this material as an excellent candidate for thermoelectric materials. We have estimated the thermal conductivity of Sb2Te3 flake with the thickness of 115 nm supported on 300-nm SiO2/Si substrate which is found to be ~ 10 W/m–K. The slightly higher thermal conductivity value suggests that the supporting substrate significantly affects the heat dissipation of the Sb2Te3 flake.

Thermal Conductivity in Thin Silicon Nanowires with Rough Surfaces by Molecular Dynamics Simulations

2010 ◽  
Author(s):  
Xueming Yang ◽  
Albert C. To ◽  
Jane W. Z. Lu ◽  
Andrew Y. T. Leung ◽  
Vai Pan Iu ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Silicon Nanowires ◽  
Rough Surfaces ◽  
Thin Silicon ◽  
Dynamics Simulations

Thermal conductivity of two-dimensional BC3: a comparative study with two-dimensional C3N

2019 ◽  
Vol 21 (24) ◽  
pp. 12977-12985 ◽  
Author(s):  
Jieren Song ◽  
Zhonghai Xu ◽  
Xiaodong He ◽  
Yujiao Bai ◽  
Linlin Miao ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Comparative Study ◽  
Molecular Dynamics Simulations ◽  
Environmental Temperature ◽  
Single Layer ◽  
Two Dimensional ◽  
Vacancy Defects ◽  
Dynamics Simulations ◽  
External Strain

The thermal conductivities of single-layer BC3 (SLBC) sheets and their responses to environmental temperature, vacancy defects and external strain have been studied and compared with those of single-layer C3N (SLCN) sheets by molecular dynamics simulations.

Mechanism of Thermal Conductivity Reduction From Suspended to Supported Graphene: A Quantitative Spectral Analysis of Phonon Scattering

2011 ◽  
Author(s):  
Bo Qiu ◽  
Xiulin Ruan
Keyword(s):  
Thermal Conductivity ◽  
Spectral Analysis ◽  
Phonon Scattering ◽  
Md Simulations ◽  
Mean Free Path ◽  
Spectral Energy ◽  
Phonon Modes ◽  
Suspended Graphene ◽  
Out Of Plane ◽  
Predicted Values

In this work, we perform molecular dynamics (MD) simulations together with phonon spectral analysis to predict the thermal conductivity of both suspended and supported graphene. We quantitatively address the relative importance of different types of phonon in thermal transport and explain why thermal conductivity is significantly reduced in supported graphene compared to that in suspended graphene. Within the framework of equilibrium MD, we perform spectral energy density analysis to obtain the phonon mean free path of each individual phonon mode. The contribution of each mode to thermal conductivity is then calculated and summed to obtain the lattice thermal conductivity in the temperature range 300–650 K. Our predicted values and temperature dependence for both suspended and supported graphene agree with experimental data well. In contrast to prior studies, our results suggest that the contribution from out-of-plane acoustic (ZA) branch to thermal conductivity is around 25–30% in suspended graphene at room temperature. The thermal conductivity of supported graphene is predicted to be largely reduced, which is consistent with experimental observations. Such reduction is shown to be due to stronger scattering of all phonon modes rather than only the ZA mode in the presence of the substrate.

Coupling Between Phonons and Fluid Particles in Water/Carbon Nanotube Systems

2009 ◽  
Author(s):  
A. J. H. McGaughey ◽  
J. A. Thomas ◽  
J. Turney ◽  
R. M. Iutzi
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
Relaxation Times ◽  
Mean Free Path ◽  
Phonon Transport ◽  
Dynamics Simulation ◽  
Spectral Energy ◽  
Total Thermal Conductivity ◽  
Phonon Modes

We investigate thermal transport in water/carbon nanotube (CNT) composite systems using molecular dynamics simulations. Carbon-carbon interactions are modeled using the second-generation REBO potential, water-water interactions are modeled using the TIP4P potential, and carbon-water interactions are modeled using a Lennard-Jones potential. The thermal conductivities of empty and water-filled CNTs with diameters between 0.83 nm and 1.66 nm are predicted using molecular dynamics simulation and a direct application of the Fourier law. For empty CNTs, the thermal conductivity decreases with increasing CNT diameter. As the CNT length approaches 1 micron, a length-independent thermal conductivity is obtained, indicative of diffusive phonon transport. When the CNTs are filled with water, the thermal conductivity decreases compared to the empty CNTs and transitions to diffusive phonon transport at shorter lengths. To understand this behavior, we calculate the spectral energy density of the empty and water-filled CNTs and calculate the mode-specific group velocities, relaxation times, and thermal conductivity. For the empty 1.10 nm diameter CNT, we show that the acoustic phonon modes account for 65 percent of the total thermal conductivity. This behavior is attributed to their long mean-free paths. When the CNT is filled with water, interactions with the water molecules shorten the acoustic mode mean-free path and lower the overall CNT thermal conductivity.

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