Related papers: Phonon transport of Janus monolayer MoSSe: a first…
Phonons are essential for understanding the thermal properties in monolayer transition metal dichalcogenides, which limit their thermal performance for potential applications. We investigate the lattice dynamics and thermodynamic properties…
In analogy to transition-metal dichalcogenide (TMD) monolayers, which have wide applications in photoelectricity, piezoelectricity and thermoelectricity, Janus MoSSe monolayer has been successfully synthesized by substituting the top Se…
Molybdenum ditelluride (MoTe2) is an unique transition metal dichalcogenide owing to its energetically comparable 1H and 1T prime phases. This implies a high chance of coexistence of 1H-1T prime heterostructures which poses great complexity…
Understanding thermal transport in layered transition metal dichalcogenide (TMD) crystals is crucial for a myriad of applications exploiting these materials. Despite significant efforts, several basic thermal transport properties of TMDs…
Recently, three-component new fermions in topological semimetal MoP are experimentally observed, which may have potential applications like topological qubits, low-power electronics and spintronics. These are closely related to thermal…
Two-dimensional transition metal dichalcogenides (TMDCs) are finding promising electronic and optical applications due to their unique properties. In this letter, we systematically study the phonon transport and thermal conductivity of…
Germanium selenide (GeSe) is a unique two-dimensional (2D) material showing various polymorphs stable at ambient condition. Recently, a new phase with a layered hexagonal lattice ({\gamma}-GeSe) was synthesized with ambient stability and…
Phonon transports of group-VA elements (As, Sb, Bi) monolayer semiconductors have been widely investigated in theory, and Sb monolayer (antimonene) of them has recently been synthesized. In this work, phonon transport of SbAs monolayer is…
An increasing number of two-dimensional (2D) materials have already been achieved experimentally or predicted theoretically, which have potential applications in nano- and opto-electronics. Various applications for electronic devices are…
We systematically investigated the phonon and electron transport properties of monolayer InSe and its Janus derivatives including monolayer In2SSe and In2SeTe by first-principles calculations. The breaking of mirror symmetry produce a…
Group-VI transition metal dichalcogenides (TMDs), MoS$_2$ and MoSe$_2$, have emerged as prototypical low-dimensional systems with distinctive phononic and electronic properties, making them attractive for applications in nanoelectronics,…
The intrinsic lattice thermal conductivity of MoS$_2$ is an important aspect in the design of MoS$_2$-based nanoelectronic devices. We investigate the lattice dynamics properties of MoS$_2$ by first principles calculations. The intrinsic…
Phonon transport of recently-fabricated $\mathrm{Na_2He}$ at high pressure is investigated from a combination of first-principles calculations and the linearized phonon Boltzmann equation within the single-mode relaxation time approximation…
The electronic and thermal transport properties have been systematically investigated in monolayer C$_4$N$_3$H with first-principles calculations. The intrinsic thermal conductivity of monolayer C$_4$N$_3$H was calculated coupling with…
Ever since the high thermal conductivity in cubic boron arsenide (c-BAs) was predicted theoretically by Lindsay et. al in 2013, countless studies have zeroed in on this particular material. Most recently, c-BAs has been confirmed…
The anharmonic behavior of phonons and intrinsic thermal conductivity associated with the Umklapp scattering in monolayer MoS2 sheet are investigated via first-principles calculations within the framework of density functional perturbation…
Two-dimensional transition metal di-chalcogenides (TMDCs) have shown great potential as good quality thermoelectric materials at high temperature since past few years due to their suitable band gap tunabilty, low dimensionality and…
Both electron and phonon transport properties of single layer MoS2 (SLMoS2) are studied. Based on first-principles calculations, the electrical conductivity of SLMoS2 is calculated by Boltzmann equations. The thermal conductivity of SLMoS2…
In the present work we calculate the phonon-limited mobility in intrinsic n-type single-layer MoS2 as a function of carrier density and temperature for T > 100 K. Using a first-principles approach for the calculation of the electron-phonon…
Thermal transport in single layer molybdenum disulfide (MoS2) is critical to advancing its applications. In this paper, we use molecular dynamics (MD) simulations with first-principles force constants to study the isotope effect on the…