Journal ArticleDOI
Thermal conductivity of bulk and monolayer MoS2
Reads0
Chats0
TLDR
In this paper, the lattice contribution to the thermal conductivity of MoS2 strongly dominates the carrier contribution in a broad temperature range from 300 to 800 K, and the length scale for transition between diffusive and ballistic transport is determined.Abstract:
We show that the lattice contribution to the thermal conductivity of MoS2 strongly dominates the carrier contribution in a broad temperature range from 300 to 800 K. Since theoretical insight into the lattice contribution is largely missing, though it would be essential for materials design, we solve the Boltzmann transport equation for the phonons self-consistently in order to evaluate the phonon lifetimes. In addition, the length scale for transition between diffusive and ballistic transport is determined. The low out-of-plane thermal conductivity of bulk MoS2 ( at 300 K) is useful for thermoelectric applications. On the other hand, the thermal conductivity of monolayer MoS2 ( at 300 K) is comparable to that of Si.read more
Citations
More filters
Electrons And Phonons The Theory Of Transport Phenomena In Solids
TL;DR: The theory of transport phenomena in solids has been studied in the literature as discussed by the authors, and it is known that people have searched hundreds of times for their chosen books like this, but end up in harmful downloads.
Journal ArticleDOI
Ultra low lattice thermal conductivity and high carrier mobility of monolayer SnS2 and SnSe2: a first principles study.
TL;DR: Due to their ultra low lattice thermal conductivities coupled with high carrier mobilities, monolayer SnX2 materials may be promising materials for thermoelectric applications.
Journal ArticleDOI
Survey of ab initio phonon thermal transport
TL;DR: A comprehensive survey of first-principles Peierls-Boltzmann thermal transport can be found in this article, with particular focus on more recent advances, highlighting the wide variety of calculations accessible to first-partciples transport methods (including dimensionality, pressure, and defects).
Journal ArticleDOI
Accelerating first-principles estimation of thermal conductivity by machine-learning interatomic potentials: A MTP/ShengBTE solution
Bohayra Mortazavi,Evgeny V. Podryabinkin,Ivan S. Novikov,Ivan S. Novikov,Timon Rabczuk,Xiaoying Zhuang,Alexander V. Shapeev +6 more
TL;DR: A substantially accelerated approach for the evaluation of anharmonic interatomic force constants via employing machine-learning interatomic potentials (MLIPs) trained over short ab initio molecular dynamics trajectories is proposed, with remarkable accuracy.
Journal ArticleDOI
Pd2Se3 Monolayer: A Promising Two-Dimensional Thermoelectric Material with Ultralow Lattice Thermal Conductivity and High Power Factor
TL;DR: In this article, the authors show that the anharmonicity and soft phonon modes associated with covalently bonded [Se2]2− dimers lead to ultralow lattice thermal conductivities in Pd2Se3 monolayers (1.5 and 2.9 W m−1 K−1 along the a- and b-axes at 300 K, respectively), which are comparable to those of high performance bulk thermoelectric materials such as PbTe.
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
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
TL;DR: The revised DFT-D method is proposed as a general tool for the computation of the dispersion energy in molecules and solids of any kind with DFT and related (low-cost) electronic structure methods for large systems.
Journal ArticleDOI
Atomically thin MoS2: a new direct-gap semiconductor
TL;DR: The electronic properties of ultrathin crystals of molybdenum disulfide consisting of N=1,2,…,6 S-Mo-S monolayers have been investigated by optical spectroscopy and the effect of quantum confinement on the material's electronic structure is traced.
Journal ArticleDOI
Graphene: Status and Prospects
TL;DR: This review analyzes recent trends in graphene research and applications, and attempts to identify future directions in which the field is likely to develop.
Journal ArticleDOI
Emerging Photoluminescence in Monolayer MoS2
Andrea Splendiani,Liang Sun,Yuanbo Zhang,Tianshu Li,Jonghwan Kim,Chi-Yung Chim,Giulia Galli,Feng Wang,Feng Wang +8 more
TL;DR: This observation shows that quantum confinement in layered d-electron materials like MoS(2), a prototypical metal dichalcogenide, provides new opportunities for engineering the electronic structure of matter at the nanoscale.
Related Papers (5)
Generalized Gradient Approximation Made Simple
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
Georg Kresse,Jürgen Furthmüller +1 more