114 citations · 436 across the 24 of their papers we have counts for
21 papers · 1 filter
Exciton valley depolarization in monolayer MoS2: non-Markovian quantum dynamics, intervalley scattering, and the breakdown of the Dyakonov-Perel mechanism
Yang-hao Chan, Jonah B. Haber, Mit H. Naik +2
In monolayer transition metal dichalcogenides, exciton valley relaxation is typically attributed to the Dyakonov-Perel (DP) mechanism, where frequent intravalley scattering with ph…
Tailoring phonon-driven responses in α-MoO3 through isotopic enrichment
Thiago S. Arnaud, Ryan W. Spangler, Johnathan D. Georgaras +29
The implementation of polaritonic materials into nanoscale devices requires selective tuning of parameters to realize desired spectral or thermal responses. One robust material is…
Real-Space Quantification of Exciton Localization in Acene Crystals Using Wannier Function Decomposition
Zui Tao, Jonah B. Haber, Jeffrey B. Neaton
We introduce the Wannier function decomposition of excitons (WFDX) method to quantify exciton localization in solids within the ab initio Bethe-Salpeter equation framework. By deco…
Tunable electronic energy level alignment and exciton diversity in organic-inorganic van der Waals heterostructures
Aurélie Champagne, Olugbenga Adeniran, Jonah B. Haber +3
van der Waals stacking of two-dimensional (2D) materials offers a powerful platform for engineering material interfaces with tailored electronic and optical properties. While most…
Exciton-defect interaction and optical properties from a first-principles T-matrix approach
Yang-hao Chan, Jonah B. Haber, Mit H. Naik +2
Understanding exciton-defect interactions is critical for optimizing optoelectronic and quantum information applications in many materials. However, ab initio simulations of materi…
Ultrafast Spontaneous Exciton Dissociation via Phonon Emission in BiVO
Stephen E. Gant, Antonios M. Alvertis, Christopher J. N. Coveney +3
Monoclinic bismuth vanadate (m-BiVO) is a promising indirect band gap semiconductor for photoelectrochemical water splitting, yet the characteristics of its low-lying photoexci…
Exciton-polaritons and exciton localization from a first-principles interacting Green's function formalism
Zachary N. Mauri, Christopher J. Ciccarino, Jonah B. Haber +2
Exciton-polaritons -- hybrid states of photons and excitons -- offer unique avenues for controlling electronic, optical, and chemical properties of materials. However, their modeli…
Exciton thermalization dynamics in monolayer MoS2: a first-principles Boltzmann equation study
Yang-hao Chan, Jonah B. Haber, Mit H. Naik +4
Understanding exciton thermalization is critical for optimizing optoelectronic and photocatalytic processes in many materials. However, it is hard to access the dynamics of such pr…
Rearrangement collision theory of phonon-driven exciton dissociation
Christopher J. N. Coveney, Jonah B. Haber, Antonios M. Alvertis +2
Understanding the processes governing the dissociation of excitons to free charge carriers in semiconductors and insulators is of central importance for photovoltaic applications.…
Exciton-phonon coupling induces new pathway for ultrafast intralayer-to-interlayer exciton transition and interlayer charge transfer in WS2-MoS2 heterostructure: a first-principles study
Yang-hao Chan, Mit H. Naik, Jonah B. Haber +4
Despite the weak, van-der-Waals interlayer coupling, photoinduced charge transfer vertically across atomically thin interfaces can occur within surprisingly fast, sub-50fs timescal…
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…
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…
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…
Exciton lifetime and optical linewidth profile via exciton-phonon interactions: Theory and first-principles calculations for monolayer MoS
Y. -H. Chan, Jonah B. Haber, Mit H. Naik +4
Exciton dynamics dictate the evolution of photoexcited carriers in photovoltaic and optoelectronic devices. However, interpreting their experimental signatures is a challenging the…
An Optimally-Tuned Starting Point for Single-Shot Calculations of Solids
Stephen E. Gant, Jonah B. Haber, Marina R. Filip +5
The dependence of ab initio many-body perturbation theory within the approximation on the eigensystem used in calculating quasiparticle corrections limits this method's predic…
Phonon Screening of Excitons in Semiconductors: Halide Perovskites and Beyond
Marina R. Filip, Jonah B. Haber, Jeffrey B. Neaton
The ab initio Bethe-Salpeter equation (BSE) approach, an established method for the study of excitons in materials, is typically solved in a limit where only static screening from…
Band gaps of crystalline solids from Wannier-localization based optimal tuning of a screened range-separated hybrid functional
Dahvyd Wing, Guy Ohad, Jonah B. Haber +4
Accurate prediction of fundamental band gaps of crystalline solid state systems entirely within density functional theory is a long standing challenge. Here, we present a simple an…
Vibronic response of a spin-1/2 state from a carbon impurity in two-dimensional WS
Katherine A. Cochrane, Jun-Ho Lee, Christoph Kastl +9
We demonstrate the creation of a spin-1/2 state via the atomically controlled generation of magnetic carbon radical ions (CRIs) in synthetic two-dimensional transition metal dichal…