241 citations · 895 across the 26 of their papers we have counts for
26 papers
Band tail formation in mono and multilayered transition metal dichalcogenides: A detailed assessment and a quick-reference guide
Prasad Sarangapani, James Charles, Tillmann Kubis
Transition metal dichalcogenides (TMDs) are promising candidates for a wide variety of ultrascaled electronic, quantum computation, and optoelectronic applications. The exponential…
First-principles computation of boron-nitride-based ultrathin UV-C light emitting diodes
Jinying Wang, Kuang-Chung Wang, Tillmann Kubis
Short wavelength ultraviolet (UV-C) light deactivates DNA of any germs, including multiresistive bacteria and viruses like COVID-19. Two-dimensional (2D) material-based UV-C light…
Mode-space-compatible inelastic scattering in atomistic nonequilibrium Green's function implementations
Daniel A. Lemus, James Charles, Tillmann Kubis
The nonequilibrium Green's function (NEGF) method is often used to predict transport in atomistically resolved nanodevices and yields an immense numerical load when inelastic scatt…
Introduction of Multi-particle Büttiker Probes -- Bridging the Gap between Drift Diffusion and Quantum Transport
Kuang-Chung Wang, Roberto Grassi, Yuanchen Chu +6
State-of-the-art industrial semiconductor device modeling is based on highly efficient Drift-Diffusion (DD) models that include some quantum corrections for nanodevices. In contras…
Introducing Open boundary conditions in modeling nonperiodic materials and interfaces: the impact of the periodic assumption
James Charles, Sabre Kais, Tillmann Kubis
Simulations are essential to accelerate the discovery of new materials and to gain full understanding of known ones. Although hard to realize experimentally, periodic boundary cond…
Thermal boundary resistance predictions with non-equilibrium Green's function and molecular dynamics simulations
Yuanchen Chu, Jingjing Shi, Kai Miao +6
The non-equilibrium Green's function (NEGF) method with Büttiker probe scattering self-energies is assessed by comparing its predictions for the thermal boundary resistance with mo…