First-principles quantum and quantum-classical simulations of exciton diffusion in semiconducting polymer chains at finite temperature.
Sign Up to like & getrecommendations! Published in 2020 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.0c00351
Abstract: We report on first-principles quantum-dynamical and quantum-classical simulations of photoinduced exciton dynamics in oligothiophene chain segments, representative of intra-chain exciton migration in the poly(3-hexylthiophene) (P3HT) polymer. Following up on our recent study [Binder and Burghardt,… read more here.
Keywords: temperature; diffusion; quantum classical; principles quantum ... See more keywords
WS2 Transistors with Sulfur Atoms Being Replaced at the Interface: First-Principles Quantum-Transport Study
Sign Up to like & getrecommendations! Published in 2023 at "ACS Omega"
DOI: 10.1021/acsomega.2c08275
Abstract: Reducing the contact resistance is one of the major challenges in developing transistors based on two-dimensional materials. In this study, we perform first-principles quantum-transport calculations by adopting a novel type of partially sulfur-replaced edge contact… read more here.
Keywords: sulfur atoms; ws2; quantum transport; wsx ... See more keywords
Entangle me! A game to demonstrate the principles of quantum mechanics
Sign Up to like & getrecommendations! Published in 2019 at "American Journal of Physics"
DOI: 10.1119/1.5086275
Abstract: We introduce a game to illustrate the principles of quantum mechanics using a qubit (or spin-first) approach, where students can experience and discover its puzzling features first-hand. Students play the role of particles and scientists.… read more here.
Keywords: game; principles quantum; quantum mechanics; illustrate ... See more keywords