相关论文: Phonon-Limited Transport in 2D Materials: A Unifie…

We combine the linearized Boltzmann Transport Equation (LBTE) and quantum transport by means of the Non-equilibrium Green's Functions (NEGF) to simulate single-layer MoS2 and WS2 ultra-scaled transistors with carrier mobilities extracted…

We present, here, advanced DFT-NEGF techniques that we have implemented in our ATOmistic MOdelling Solver, ATOMOS, to explore transport in novel materials and devices and in particular in van-der-Waals heterojunction transistors. We…

We present density functional theory calculations of the phonon-limited mobility in n-type monolayer graphene, silicene and MoS$_2$. The material properties, including the electron-phonon interaction, are calculated from first-principles.…

We present a first-principles approach to compute the transport properties of 2D materials in an accurate and automated framework. We use density-functional perturbation theory in the appropriate bidimensional setup with open-boundary…

Transition metal dichalcogenides have recently emerged as promising two-dimensional materials with intriguing electronic properties. Existing calculations of intrinsic phonon-limited electronic transport so far have concentrated on the…

Intrinsic electron- and hole-phonon interactions are investigated in monolayer transition metal dichalcogenides MX$_2$ (M=Mo,W; X=S,Se) based on a density functional theory formalism. Due to their structural similarities, all four materials…

Over the last few years, $ab~initio$ methods have become an increasingly popular tool to evaluate intrinsic carrier transport properties in 2D materials. The lack of experimental information, and the progress made in the development of DFT…

Two-dimensional (2-D) transition metal dichalcogenides (TMDs) have shown numerous interesting physical and chemical properties, making them promising materials for electronic, optoelectronic, and energy applications. Tuning thermal…

We demonstrate a first-principles method to study magnetotransport in materials by solving the Boltzmann transport equation (BTE) in the presence of an external magnetic field. Our approach employs ab initio electron-phonon interactions and…

Two-dimensional (2D) materials exhibit a wide range of electronic properties that make them promising candidates for next-generation nanoelectronic devices. Accurate prediction of their quantum transport behavior is therefore of both…

Phonon size effects induce ballistic transport in nanomaterials, challenging Fourier's law. Nondiffusive heat transport is captured by the Peierls-Boltzmann transport equation (BTE), commonly solved under the relaxation time approximation…

The thermoelectric transport coefficients of electrons in two recently emerged transition metal dichalcogenides(TMD), MoS2 and WSe2, are calculated by solving Boltzmann Transport equation and coupled electrical and thermal current equations…

We have presented a consistent electronic transport framework for the two-dimensional extended Holstein's organic molecular-crystal based upon complete quantum-mechanical treatment through the non-equilibrium Green's function (NEGF)…

Transition metal dichalcogenides (TMDs) are layered materials which show excellent potential for nanoelectronic and optoelectronic applications. However, as many of the exciting features of these materials are controlled by the anharmonic…

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,…

Through advanced quantum mechanical simulations combining electron and phonon transport from first-principles self-heating effects are investigated in n-type transistors with a single-layer MoS2, WS2, and black phosphorus as channel…

Transition metal dichalcogenides (TMDCs) are promising materials for applications in nanoelectronics and correlated fields, where their metallic edge states play a fundamental role in the electronic transport. In this work, we investigate…

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…

We present a conceptually simple method for treating electron-phonon scattering and phonon limited mobilities. By combining Green's function based transport calculations and molecular dynamics (MD), we obtain a temperature dependent…

Transition metal dichalcogenide monolayers and heterostructures are highly tunable material systems that provide excellent models for physical phenomena at the two-dimensional (2D) limit. While most studies to date have focused on electrons…