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Exploring the Influence of Dynamic Disorder on Transport Gap in Solid Pentacene
Zhiping Wang, Sahar Sharifzadeh, Zhenfei Liu +2
We combine a GW approach and ab initio Molecular Dynamics (AIMD) simulations to study the impact of thermal effects on transport gap in solid pentacene (C22H14). The dynamic disord…
Ferroelectricity in [111]-oriented epitaxially strained SrTiO from first principles
Sebastian E. Reyes-Lillo, Karin M. Rabe, Jeffrey B. Neaton
We use first principles density functional theory calculations to investigate the effect of biaxial strain in the low-temperature structural and ferroelectric properties of [111]-o…
Transport signatures of surface states in a Weyl semimetal: evidence of field driven Fermi arc interferometry
Nityan L. Nair, Marie-Eve Boulanger, Francis Laliberté +8
A signature property of Weyl semimetals is the existence of topologically protected surface states - arcs in momentum space that connect Weyl points in the bulk. However, the prese…
Identifying substitutional oxygen as a prolific point defect in monolayer transition metal dichalcogenides with experiment and theory
Sara Barja, Sivan Refaely-Abramson, Bruno Schuler +17
Chalcogen vacancies are considered to be the most abundant point defects in two-dimensional (2D) transition-metal dichalcogenide (TMD) semiconductors, and predicted to result in de…
Large spin-orbit splitting of deep in-gap defect states of engineered sulfur vacancies in monolayer WS2
Bruno Schuler, Diana Y. Qiu, Sivan Refaely-Abramson +10
Structural defects in 2D materials offer an effective way to engineer new material functionalities beyond conventional doping in semiconductors. Specifically, deep in-gap defect st…
Defect-induced modification of low-lying excitons and valley selectivity in monolayer transition metal dichalcogenides
Sivan Refaely-Abramson, Diana Y. Qiu, Steven G. Louie +1
We study the effect of point-defect chalcogen vacancies on the optical properties of monolayer transition metal dichalcogenides using ab initio GW and Bethe-Salpeter equation calcu…