Journal ArticleDOI
Heat transport properties of novel carbon monolayer (net-Y): a comparative study with graphene.
TLDR
In this paper , a novel carbon monolayer (net-Y) composed of sp2 hybridized C atoms was studied and its practical applicability in electronic device design by conducting first-principles calculations.Abstract:
With the rapid development of material preparation and quantum computation technologies, the discovery of superior electronic devices in the nanoscale has been widely facilitated. For materials for application in thermoelectric and thermal conductivity devices, their overall performance can be demonstrated by their inner heat transport efficiency. Thus, fundamental elucidation of the heat transport mechanism within low-dimensional materials with physical insight, is of great significance for novel electric device development. In addition, theoretical clarification can also help with the efficient control of the developed thermal devices, and furthermore, provide strategies to improve the efficiency of heat conversion. In this study, we focus on a novel carbon monolayer (net-Y) that is composed of sp2 hybridized C atoms, we systematically assess its practical applicability in electronic device design by conducting first-principles calculations. Furthermore, to obtain in-depth understanding of the factors that determine its heat transport efficiency, its mechanical and phonon spectrum related properties were also investigated. Through a comparative study with graphene, the heat transport mechanism of net-Y was successfully summarized; the methodology and theoretical findings presented in this study could provide an instructive reference for future experimental work.read more
References
More filters
Journal ArticleDOI
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
Georg Kresse,Jürgen Furthmüller +1 more
TL;DR: An efficient scheme for calculating the Kohn-Sham ground state of metallic systems using pseudopotentials and a plane-wave basis set is presented and the application of Pulay's DIIS method to the iterative diagonalization of large matrices will be discussed.
Journal ArticleDOI
Special points for brillouin-zone integrations
Hendrik J. Monkhorst,J.D. Pack +1 more
TL;DR: In this article, a method for generating sets of special points in the Brillouin zone which provides an efficient means of integrating periodic functions of the wave vector is given, where the integration can be over the entire zone or over specified portions thereof.
Journal ArticleDOI
Semiempirical GGA-type density functional constructed with a long-range dispersion correction.
TL;DR: A new density functional of the generalized gradient approximation (GGA) type for general chemistry applications termed B97‐D is proposed, based on Becke's power‐series ansatz from 1997, and is explicitly parameterized by including damped atom‐pairwise dispersion corrections of the form C6 · R−6.
Journal ArticleDOI
Superior Thermal Conductivity of Single-Layer Graphene
Alexander A. Balandin,Suchismita Ghosh,Wenzhong Bao,Irene Calizo,Desalegne Teweldebrhan,Feng Miao,Chun Ning Lau +6 more
TL;DR: The extremely high value of the thermal conductivity suggests that graphene can outperform carbon nanotubes in heat conduction and establishes graphene as an excellent material for thermal management.
Journal ArticleDOI
Complex thermoelectric materials.
TL;DR: A new era of complex thermoelectric materials is approaching because of modern synthesis and characterization techniques, particularly for nanoscale materials, and the strategies used to improve the thermopower and reduce the thermal conductivity are reviewed.
Related Papers (5)
First-Principles Determination of Ultralow Thermal Conductivity of monolayer WSe2.
Wu-Xing Zhou,Ke-Qiu Chen +1 more
Thermal conductivity of penta-graphene from molecular dynamics study
Wen Xu,Gang Zhang,Baowen Li +2 more