First-principles calculations of charge carrier mobility and conductivity in bulk semiconductors and two-dimensional materials
One of the fundamental properties of semiconductors is their ability to support highly tunable
electric currents in the presence of electric fields or carrier concentration gradients. These …
electric currents in the presence of electric fields or carrier concentration gradients. These …
QuantumATK: an integrated platform of electronic and atomic-scale modelling tools
QuantumATK is an integrated set of atomic-scale modelling tools developed since 2003 by
professional software engineers in collaboration with academic researchers. While different …
professional software engineers in collaboration with academic researchers. While different …
Density functional perturbation theory for gated two-dimensional heterostructures: Theoretical developments and application to flexural phonons in graphene
The ability to perform first-principles calculations of electronic and vibrational properties of
two-dimensional heterostructures in a field-effect setup is crucial for the understanding and …
two-dimensional heterostructures in a field-effect setup is crucial for the understanding and …
Mobility of two-dimensional materials from first principles in an accurate and automated framework
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 …
an accurate and automated framework. We use density-functional perturbation theory in the …
Stacked Janus device concepts: abrupt pn-junctions and cross-plane channels
Janus transition metal dichalcogenides with a built-in structural cross-plane (cp) asymmetry
have recently emerged as a new class of two-dimensional materials with a large cp dipole …
have recently emerged as a new class of two-dimensional materials with a large cp dipole …
Tuning heat transport in graphene by tension
Heat transport by acoustic phonons in two-dimensional (2D) materials is fundamentally
different from that in 3D crystals because the out-of-plane phonons propagate in a unique …
different from that in 3D crystals because the out-of-plane phonons propagate in a unique …
First-principles study of electronic transport in germanane and hexagonal boron nitride
We present a detailed first-principles study on phonon-limited electronic transport in
germanane and hexagonal boron nitride (h-BN). We find a high electron mobility of 2380 cm …
germanane and hexagonal boron nitride (h-BN). We find a high electron mobility of 2380 cm …
Electrostatic control of photoluminescence from A and B excitons in monolayer molybdenum disulfide
Y Liu, T Shen, S Linghu, R Zhu, F Gu - Nanoscale Advances, 2022 - pubs.rsc.org
Tailoring excitonic photoluminescence (PL) in molybdenum disulfide (MoS2) is critical for its
various applications. Although significant efforts have been devoted to enhancing the PL …
various applications. Although significant efforts have been devoted to enhancing the PL …
First-principles electron transport with phonon coupling: Large scale at low cost
Phonon-assisted tunneling plays a crucial role for electronic device performance and even
more so with future size down-scaling. We show how one can include this effect in large …
more so with future size down-scaling. We show how one can include this effect in large …
symmetry and electron-phonon interaction in two-dimensional crystalline systems
The coupling of electrons and phonons is governed wisely by the symmetry properties of the
crystal structures. In particular, for two-dimensional (2D) systems, it has been suggested that …
crystal structures. In particular, for two-dimensional (2D) systems, it has been suggested that …