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Band gaps of crystalline solids from Wannier-localization based optimal tuning of a screened range-separated hybrid functional
Dahvyd Wing, Guy Ohad, Jonah B. Haber +4
Accurate prediction of fundamental band gaps of crystalline solid state systems entirely within density functional theory is a long standing challenge. Here, we present a simple an…
Vibronic response of a spin-1/2 state from a carbon impurity in two-dimensional WS
Katherine A. Cochrane, Jun-Ho Lee, Christoph Kastl +9
We demonstrate the creation of a spin-1/2 state via the atomically controlled generation of magnetic carbon radical ions (CRIs) in synthetic two-dimensional transition metal dichal…
Band gap renormalization, carrier mobilities, and the electron-phonon self-energy in crystalline naphthalene
Florian Brown-Altvater, Gabriel Antonius, Tonatiuh Rangel +5
Organic molecular crystals are expected to feature appreciable electron-phonon interactions that influence their electronic properties at zero and finite temperature. In this work,…
How Substitutional Point Defects in Two-Dimensional WS Induce Charge Localization, Spin-Orbit Splitting, and Strain
Bruno Schuler, Jun-Ho Lee, Christoph Kastl +13
Control of impurity concentrations in semiconducting materials is essential to device technology. Because of their intrinsic confinement, the properties of two-dimensional semicond…
The bright side of defects in MoS and WS and a generalizable chemical treatment protocol for defect passivation
Hope M. Bretscher, Zhaojun Li, James Xiao +12
Structural defects are widely regarded as detrimental to the optoelectronic properties of monolayer transition metal dichalcogenides, leading to concerted efforts to eliminate defe…
Half-magnetization plateau and the origin of threefold symmetry breaking in an electrically-switchable triangular antiferromagnet
Shannon C. Haley, Eran Maniv, Tessa Cookmeyer +8
We perform high-field magnetization measurements on the triangular lattice antiferromagnet FeNbS. We observe a plateau in the magnetization centered at approximately ha…