7 papers
First-Principles Ultrafast Exciton Dynamics and Time-Domain Spectroscopies: Dark-Exciton Mediated Valley Depolarization in Monolayer WSe
Hsiao-Yi Chen, Marco Bernardi
Calculations combining first-principles electron-phonon (-ph) interactions with the Boltzmann equation enable studies of ultrafast carrier and phonon dynamics. However, in mater…
Facile ab initio approach for self-localized polarons from canonical transformations
Nien-En Lee, Hsiao-Yi Chen, Jin-Jian Zhou +1
Electronic states in a crystal can localize due to strong electron-phonon (e-ph) interactions, forming so-called small polarons. Methods to predict the formation and energetics of…
Radiative properties of quantum emitters in boron nitride from excited state calculations and Bayesian analysis
Shiyuan Gao, Hsiao-Yi Chen, Marco Bernardi
Point defects in hexagonal boron nitride (hBN) have attracted growing attention as bright single-photon emitters. However, understanding of their atomic structure and radiative pro…
Precise Radiative Lifetimes in Bulk Crystals from First Principles: The Case of Wurtzite GaN
Vatsal A. Jhalani, Hsiao-Yi Chen, Maurizia Palummo +1
Gallium nitride (GaN) is a key semiconductor for solid-state lighting, but its radiative processes are not fully understood. Here we show a first-principles approach to accurately…
Next-to-Leading Order Ab Initio Electron-Phonon Scattering
Nien-En Lee, Jin-Jian Zhou, Hsiao-Yi Chen +1
Electron-phonon (e-ph) interactions are usually treated in the lowest order of perturbation theory. Here we derive next-to-leading order e-ph interactions, and compute from first p…
Ab Initio Calculations of Exciton Radiative Lifetimes in Bulk Crystals, Nanostructures and Molecules
Hsiao-Yi Chen, Vatsal A. Jhalani, Maurizia Palummo +1
Excitons are bound electron-hole pairs that dominate the optical response of semiconductors and insulators, especially in materials where the Coulomb interaction is weakly screened…