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When complex mechanisms are involved, pinpointing high-performance materials within large databases is a major challenge in materials discovery. We focus here on phonon-limited conductivities, and study 2D semiconductors doped by field…

Materials Science · Physics 2020-12-16 Thibault Sohier , Marco Gibertini , Nicola Marzari

An optical phonon limited velocity model has been employed to investigate high-field transport in a selection of layered 2D materials for both, low-power logic switches with scaled supply voltages, and high-power, high-frequency…

We discuss the effect of the dielectric environment (insulators and metal gates) on electronic transport in two-dimensional (2D) transition metal dichalcogenides (TMD) monolayers. We employ well-known ab initio methods to calculate the…

Mesoscale and Nanoscale Physics · Physics 2022-08-24 Sanjay Gopalan , Maarten L. Van de Put , Gautam Gaddemane , Massimo V. Fischetti

Two-dimensional (2D) materials are a new class of materials with interesting physical properties and applications ranging from nanoelectronics to sensing and photonics. In addition to graphene, the most studied 2D material, monolayers of…

Materials Science · Physics 2022-04-12 Lianhua Zhang , Jian Chen , Fei Liu , Zhengyang Du , Yilun Jiang , Min Han

We study the electron and phonon spectral functions as well as superconductivity for a two dimensional electron gas couped to dipolar phonons via small-momentum transfer scattering. The results reported here are obtained through…

Strongly Correlated Electrons · Physics 2019-12-11 Zi-Xiang Li , T. P. Devereaux , Dung-Hai Lee

To explore the thermal and thermoelectric potential of 2D materials, we study the h-NbN monolayer, which lacks mirror symmetry and features a large acoustic-optical phonon gap and quadratic flexural mode. First-principles calculations and…

Materials Science · Physics 2025-11-17 Himanshu Murari , Subhradip Ghosh , Mukul Kabir , Ashis Kundu

Time-domain femtosecond laser spectroscopic measurements of the ultrafast lattice dynamics in 2H-MoTe2 bulk crystals were carried out to understand the carrier-phonon interactions that govern electronic transport properties. An unusually…

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…

Materials Science · Physics 2018-12-05 Thibault Sohier , Davide Campi , Nicola Marzari , Marco Gibertini

Monolayer transition-metal dichalcogenides (TMDCs) present high second-order optical nonlinearity, which is extremely desirable for, e.g., frequency conversion in nonlinear photonic devices. On the other hand, the atomic thickness of 2D…

Mesoscale and Nanoscale Physics · Physics 2020-11-17 Pilar G. Vianna , Aline dos S. Almeida , Rodrigo M. Gerosa , Dario A. Bahamon , Christiano J. S. de Matos

Ultrafast spectroscopies can access the dynamics of electrons and nuclei at short timescales, shedding light on nonequilibrium phenomena in materials. However, development of accurate calculations to interpret these experiments has lagged…

Materials Science · Physics 2021-05-05 Xiao Tong , Marco Bernardi

Many monolayer transition metal dichalcogenides, including MoS$_2$, MoSe$_2$, WS$_2$, and WSe$_2$, are direct bandgap two-dimensional (2D) semiconductors with sharp optical resonances at excitonic bound state frequencies. Recent experiments…

Mesoscale and Nanoscale Physics · Physics 2025-10-27 Tobias M. R. Wolf , Tian Xie , Chenhao Jin , Allan H. MacDonald

Phosphorene, an emerging elemental two-dimensional (2D) direct band gap semiconductor with fascinating structural and electronic properties distinctively different from other 2D materials such as graphene and MoS2, is promising for novel…

Materials Science · Physics 2015-04-21 Yongqing Cai , Qingqing Ke , Gang Zhang , Yuan Ping Feng , Vivek B Shenoy , Yong-Wei Zhang

One central challenge in understanding phonon thermal transport is a lack of experimental tools to investigate mode-based transport information. Although recent advances in computation lead to mode-based information, it is hindered by…

The anisotropy of the electronic transition is a well-known characteristic of low-dimensional transition-metal dichalcogenides, but their layer-thickness dependence has not been properly in- vestigated experimentally until now. Yet, it not…

Mesoscale and Nanoscale Physics · Physics 2016-03-23 Jinhua Hong , Kun Li , Chuanhong Jin , Xixiang Zhang , Ze Zhang , Jun Yuan

We present a theory that elucidates the major momentum and spin relaxation processes for electrons, holes and hot excitons in monolayer transition-metal dichalcogenides. We expand on spin flips induced by flexural phonons and show that the…

Mesoscale and Nanoscale Physics · Physics 2013-09-30 Yang Song , Hanan Dery

Monolayers of transition metal dichalcogenides are semiconducting materials which offer many prospects in optoelectronics. A monolayer of molybdenum disulfide (MoS2) has a direct bandgap of 1.88 eV. Hence, when excited with optical photon…

A new mechanism for charge carrier scattering in transition-metal dichalcogenide monolayers is proposed on the basis of the theory of two-dimensional nonlocal screening developed for the dielectric function of thin-layer insulating…

Mesoscale and Nanoscale Physics · Physics 2025-11-25 Aram Manaselyan , Vram Mughnetsyan , Anna Asatryan , Albert Kirakosyan

While new species and properties of two-dimensional (2D) materials are being reported with extraordinary regularity, a significant bottleneck in the field is the ability to controllably process material into working devices. We report a…

The temperature dependence of the phonon spectrum in the superconducting transition metal dichalcogenide 2H-NbS$_2$ is measured by diffuse and inelastic x-ray scattering. A deep, wide and strongly temperature dependent softening, of the two…

Understanding of electron-phonon coupling (EPC) in two dimensional (2D) materials manifesting as phonon renormalization is essential to their possible applications in nanoelectronics. Here we report in-situ Raman measurements of…

Mesoscale and Nanoscale Physics · Physics 2021-09-07 Subhadip Das , Koyendrila Debnath , Biswanath Chakraborty , Anjali Singh , Shivani Grover , D. V. S. Muthu , U. V. Waghmare , A. K. Sood
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