Two-Dimensional Transition Metal Dichalcogenides: A Theory and Simulation Perspective

S Gupta, JJ Zhang, J Lei, H Yu, M Liu, X Zou… - Chemical …, 2025 - ACS Publications
Two-dimensional transition metal dichalcogenides (2D TMDs) are a promising class of
functional materials for fundamental physics explorations and applications in next …

Carrier and phonon transport in 2D InSe and its Janus structures

W Wan, R Guo, Y Ge, Y Liu - Journal of Physics: Condensed …, 2023 - iopscience.iop.org
Abstract Recently, two-dimensional (2D) Indium Selenide (InSe) has been receiving much
attention in the scientific community due to its reduced size, extraordinary physical …

ElecTra code: Full-band electronic transport properties of materials

P Graziosi, Z Li, N Neophytou - Computer Physics Communications, 2023 - Elsevier
This paper introduces ElecTra, an open-source code which solves the linearized Boltzmann
transport equation in the relaxation time approximation for charge carriers in a full-band …

Exceptionally high hole mobilities in monolayer group-IV monochalcogenides GeTe and SnTe

WH Xiao, B Zeng, ZK Ding, H Pan, WW Liu… - Applied Physics …, 2023 - pubs.aip.org
Two-dimensional semiconductors are considered as promising channel materials for next-
generation nanoelectronics devices, while their practical applications are typically limited by …

Electron-phonon interaction and phonon frequencies in two-dimensional doped semiconductors

F Macheda, T Sohier, P Barone, F Mauri - Physical Review B, 2023 - APS
Electron-phonon interaction and phonon frequencies of doped polar semiconductors are
sensitive to long-range Coulomb forces and can be strongly affected by the screening effects …

Ab initio Van der Waals electrodynamics: Polaritons and electron scattering from plasmons and phonons in BN-capped graphene

F Macheda, F Mauri, T Sohier - Physical Review B, 2024 - APS
Plasmons and polar phonons are elementary electrodynamic excitations of matter. In two
dimensions and at long wavelengths, they couple to light and act as the system polaritons …

[HTML][HTML] Recent progress on two-dimensional van der Waals thermoelectric materials with plasticity

S Yin, C Zhao, Z Boping, W Zhao, C Zhang, L Li - Journal of Materiomics, 2024 - Elsevier
Lots of research on thermoelectric materials (TEs) has focused on improving their
thermoelectric (TE) properties to achieve efficient energy conversion. However, the …

Ab initio dipolar electron-phonon interactions in two-dimensional materials

T Deng, G Wu, W Shi, ZM Wong, JS Wang, SW Yang - Physical Review B, 2021 - APS
We develop an ab initio formalism for dipolar electron-phonon interactions (EPIs) in two-
dimensional (2D) materials. Unlike the purely longitudinal Fröhlich model, we show that the …

Remote free-carrier screening to boost the mobility of Fröhlich-limited two-dimensional semiconductors

T Sohier, M Gibertini, MJ Verstraete - Physical Review Materials, 2021 - APS
Van der Waals heterostructures provide a versatile tool to not only protect or control, but also
enhance the properties of a 2D material. We use ab initio calculations and semianalytical …

Plasmonic hot electron induced layer dependent anomalous Fröhlich interaction in InSe

M Rahaman, MA Aslam, L He, TI Madeira… - Communications …, 2021 - nature.com
Despite the great promise of InSe for electronic and optoelectronic applications, Fröhlich
interaction plays an important role in electrical transport due to the polar nature of it, which …