306 citations · 1.2k across the 15 of their papers we have counts for
11 papers · 1 filter
Excitation protocols for non-linear phononics in bismuth and antimony
Anubhab Haldar, Zhengjie Huang, Xuedan Ma +2
We study the optical generation and control of coherent phonons in elemental bismuth (Bi) and antimony (Sb) using a classical equation of motion informed by first-principles calcul…
Exciton-phonon Coupling Controls Exciton-polaron Formation and Hot Carrier Relaxation in Rigid Dion-Jacobson Type Two-Dimensional Perovskites
Somnath Biswas, Fatimah Alowa, Ruyan Zhao +5
The efficiency of two-dimensional Dion-Jacobson-type materials relies on the complex interplay between electronic and lattice dynamics; however, questions remain about the function…
Phonon-induced localization of excitons in molecular crystals from first principles
Antonios M. Alvertis, Jonah B. Haber, Edgar A. Engel +2
The spatial extent of excitons in molecular systems underpins their photophysics and utility for optoelectronic applications. Phonons are reported to lead to both exciton localizat…
Interplay of broken symmetry and delocalized excitations in the insulating state of 1-TaS
Xun Jia, Anubhab Haldar, Jungho Kim +13
Coexistence of localized and extended excitations is central to the macroscopic properties of correlated materials. For 5d transition metal compounds, electron correlations alone g…
Giant Optomechanical Coupling in the Charge Density Wave State of Tantalum Disulfide
Anubhab Haldar, Cristian L. Cortes, Stephen K. Gray +2
We study the coupling of light and the structural order parameter in the charge density wave (CDW) state of the layered transition-metal dichalcogenide, Tantalum Disulfide ($1T-\ma…
Localized Excitons in Defective Monolayer Germanium Selenide
Arielle Cohen, D. Kirk Lewis, Tianlun Huang +1
Germanium Selenide (GeSe) is a van der Waals-bonded layered material with promising optoelectronic properties, which has been experimentally synthesized for 2D semiconductor applic…
Structural and excited-state properties of oligoacene crystals from first principles
Tonatiuh Rangel, Kristian Berland, Sahar Sharifzadeh +5
Molecular crystals are a prototypical class of van der Waals (vdW) bound organic materials with excited state properties relevant for optoelectronics applications. Predicting the s…
Solid-state optical absorption from optimally-tuned time-dependent range-separated hybrid density functional theory
Sivan Refaely-Abramson, Manish Jain, Sahar Sharifzadeh +2
We present a framework for obtaining reliable solid-state charge and optical excitations and spectra from optimally-tuned range-separated hybrid density functional theory. The appr…
Effects of self-consistency and plasmon-pole models on GW calculations for closed-shell molecules
Johannes Lischner, Sahar Sharifzadeh, Jack Deslippe +2
We present theoretical calculations of quasiparticle energies in closed-shell molecules using the GW method. We compare three different approaches: a full-frequency (FF-$G…
Quantitative Molecular Orbital Energies within a Approximation
Sahar Sharifzadeh, Isaac Tamblyn, Peter Doak +2
Using many-body perturbation theory within the approximation, we explore routes for computing the ionization potential (IP), electron affinity (EA), and fundamental gap of…
Quasiparticle and Optical Spectroscopy of Organic Semiconductors Pentacene and PTCDA from First Principles
Sahar Sharifzadeh, Ariel Biller, Leeor Kronik +1
The broad use of organic semiconductors for optoelectronic applications relies on quantitative understanding and control of their spectroscopic properties. Of paramount importance…