Related papers: A meta-generalized gradient approximation-based ti…
The effect of a magnetic field on the optical absorption in semiconductors has been measured experimentally and modeled theoretically for various systems in previous decades. We present a new first-principles approach to systematically…
Previous calculations of the dielectric and optical properties of 2D materials often overlooked or circumvented the influence of vacuum spacing introduced in periodic calculations, which gave rise to mispredictions of the intrinsic…
The layered transition metal dichalcogenide 1T-TiSe$_2$ is of great research interest, having intriguing properties of charge density waves (CDW) and superconductivity under doping or pressurizing. The monolayer form of 1T-TiSe$_2$ also…
The linear absorption spectra in monolayers of transition metal dichalcogenides show pronounced signatures of the exceptionally strong exciton-phonon interaction in these materials. To account for both exciton and phonon physics in such…
We report an efficient technique to treat density functionals of the meta-generalized gradient approximation (mGGA) class in conjunction with density fitting of Coulomb terms (DF-J) and exchange-correlation terms (DF-X). While the kinetic…
We present first-principles calculations of the optical response of monolayer molybdenum disulfide employing the GW-Bethe Salpeter equation (GW-BSE) approach including self-energy, excitonic, and electron-phonon effects. We show that…
Using both time-dependent density functional theory (TDDFT) and the ``single-shot" $GW$ plus Bethe-Salpeter equation ($GW$-BSE) approach, we compute optical band gaps and optical absorption spectra from first principles for eight common…
Theoretical material investigation based on density functional theory (DFT) has been a breakthrough in the last century. Nevertheless, the optical properties calculated by DFT generally show poor agreement with experimental results…
The design of novel functional materials in silico is severely hampered by the lack of robust and computationally efficient methods for describing both molecular absorbance and screening on substrates. Here we employ our hybrid…
Accurately described excitonic properties of transition metal dichalcogenide heterobilayers (HBLs) are crucial to comprehend the optical response and the charge carrier dynamics of them. Excitons in multilayer systems posses inter or…
High quality WSe2 films have been grown on bilayer graphene (BLG) with layer-by-layer control of thickness using molecular beam epitaxy (MBE). The combination of angle-resolved photoemission (ARPES), scanning tunneling…
The attraction between electrons and holes in semiconductors forms excitons, which largely determine the optical properties of the hosting material, and hence the device performance, especially for low-dimensional systems. Mono- and…
An optical absorption spectrum constitutes one of the most fundamental material characteristics, with relevant applications ranging from material identification to energy harvesting and optoelectronics. However, the database of both…
We investigate optical absorption spectra obtained through time-dependent density functional theory (TD-DFT) based on nonempirical hybrid functionals that are designed to correctly reproduce the dielectric function. The comparison with…
We investigate the optical property of monolayer and layered BiI$_3$ and reveal the presence of exciton only in the monolayer crystal. We evaluate the energy spectrum of a dielectric function by using time-dependent density functional…
We measure the optical absorption spectra and optical conductivities of excitons and trions in monolayers of metal dichalcogenide MoS$_{2}$ and compare the results with theoretical models. Our results show that the Wannier-Mott model for…
We propose an analytical approach for calculating the linear and nonlinear optical (NLO) responses of monolayer transition metal dichalcogenides (TMDs) including excitonic effects. An effective Hamiltonian reproducing the trigonal warping…
The optical spectra of vertically stacked MoSe$_2$/WSe$_2$ heterostructures contain additional 'interlayer' excitonic peaks that are absent in the individual monolayer materials and exhibit a significant spatial charge separation in…
Lead iodide perovskites have attracted considerable interest in the upcoming photovoltaic technologies and optoelectronic devices. Therefore, an accurate theoretical description of the electronic and optical properties especially to…
We calculate the optical properties of a series of passivated non-stoichiometric CdSe clusters using two first-principles approaches: time-dependent density functional theory within the local density approximation, and by solving the…