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Phonon screening and dissociation of excitons at finite temperatures from first principles
Antonios M. Alvertis, Jonah B. Haber, Zhenglu Li +4
The properties of excitons, or correlated electron-hole pairs, are of paramount importance to optoelectronic applications of materials. A central component of exciton physics is th…
Optical absorption spectra of metal oxides from time-dependent density functional theory and many-body perturbation theory based on optimally-tuned hybrid functionals
Guy Ohad, Stephen E. Gant, Dahvyd Wing +6
Using both time-dependent density functional theory (TDDFT) and the ``single-shot" plus Bethe-Salpeter equation (-BSE) approach, we compute optical band gaps and optical a…
Maximally-Localized Exciton Wannier Functions for Solids
Jonah B. Haber, Diana Y. Qiu, Felipe H. da Jornada +1
We introduce a maximally-localized Wannier function representation of Bloch excitons, two-particle correlated electron-hole excitations, in crystalline solids, where the excitons a…
Transferable screened range-separated hybrid functionals for electronic and optical properties of van der Waals materials
María Camarasa-Gómez, Ashwin Ramasubramaniam, Jeffrey B. Neaton +1
The accurate description of electronic properties and optical absorption spectra is a long-standing challenge for density functional theory. Recently, the introduction of screened…
Phonon-driven femtosecond dynamics of excitons in crystalline pentacene from first principles
Galit Cohen, Jonah B. Haber, Jeffrey B. Neaton +2
Non-radiative exciton relaxation processes are critical for energy transduction efficiencies in optoelectronic materials, but how these processes are connected to the underlying cr…
Quasiparticle and Optical Properties of Carrier-Doped Monolayer MoTe from First Principles
Aurelie Champagne, Jonah B. Haber, Supavit Pokawanvit +5
The intrinsic weak and highly non-local dielectric screening of two-dimensional materials is well known to lead to high sensitivity of their optoelectronic properties to environmen…