Related papers: Time-dependent density-matrix functional theory fo…
Strong interactions between charges and light-matter coupled quasiparticles offer an intriguing prospect with applications from optoelectronics to light-induced superconductivity. Here, we investigate how the interactions between electrons…
Exciton spectra of monolayer transition metal dichalcogenides (TMDs) in various dielectric environments are studied. The screened hydrogen model (SHM) [Phys. Rev. Lett. 116, 056401 (2016)] is examined by comparing its exciton spectra with…
We develop a general theory for how an exciton in an atomically thin transition metal dichacogenide (TMD) monolayer couples to spin and charge correlations in an adjacent moire lattice created by a TMD bi-layer. Virtual tunneling of charge…
Trions, charged quasiparticles formed by binding an exciton to an excess charge carrier, dominate the optical response of doped transition metal dichalcogenides (TMDs), and the study of the transport properties of trions in TMDs may have…
We calculate the imaginary part of the frequency-dependent dielectric function of bulk silicon by applying time-dependent density-functional theory based on the exact-exchange (EXX) Kohn-Sham (KS) band structure and the adiabatic…
We present a new methodology for the linear-response time-dependent density functional theory (LR-TDDFT) calculation of the dynamic density response function of warm dense matter in an adiabatic approximation that can be used with any…
The electronic and structural properties of excitons and trions in monolayer transition metal dichalcogenides are investigated using both a multiband and a single-band model. In the multiband model we construct the excitonic Hamiltonian in…
Exciton formation leads to J-bands in solid pentacene. Describing these exciton bands represents a challenge for both time-dependent (TD) density-functional theory (DFT) and for its semiempirical analogue, namely for TD density-functional…
Monolayer transition-metal dichalcogenides (ML-TMDs) offer exciting opportunities to test the manifestations of many-body interactions through changes in the charge density. Tuning the charge density by a gate voltage leads to profound…
Exciton mobility in two-dimensional semiconductors is a key ingredient in materials-based design of optoelectronic functionalities. Monolayer transition metal dichalcogenides (TMDs) set a good test case, with tightly bound excitons and…
Exciton problem is solved in the two-dimensional Dirac model with allowance for strong electron-hole attraction. The exciton binding energy is assumed smaller than but comparable to the band gap. The exciton wavefunction is found in the…
We propose a scheme for the spatial exciton energy control and exciton routing in a transition metal dichalcogenide (TMD) monolayer which lies on a quantum paraelectric substrate. It relies on the ultrasensitive response of the substrate…
Monolayers of transition-metal dichalcogenides (TMDs) are characterized by an extraordinarily strong Coulomb interaction giving rise to tightly bound excitons with binding energies of hundreds of meV. Excitons dominate the optical response…
The coupled exciton-vibrational dynamics of a three-site model of the FMO complex is investigated using the Multi-layer Multi-configuration Time-dependent Hartree (ML-MCTDH) approach. Emphasis is put on the effect of the spectral density on…
The optical spectra of two dimensional (2D) materials exhibit sharp absorption peaks that are commonly identified with exciton and trions (or charged excitons). In this paper, we show that excitons and trions in doped 2D materials can be…
We present a detailed study of the exact-exchange (EXX) kernel of time-dependent density functional theory with an emphasis on its discontinuity at integer particle numbers. It was recently found that this exact property leads to sharp…
Time-dependent density functional theory has emerged as a method of choice for calculations of spectra and response properties in physics, chemistry, and biology, with its system-size scaling enabling computations on systems much larger…
Charged excitons (trions) are essential for the optical spectra in low dimensional doped monolayers (ML) of transitional metal dichalcogenides (TMDC). Using a direct diagonalization of the three-body Hamiltonian, we explore the low-lying…
The optical properties of semiconducting transition metal dichalcogenides are dominated by both neutral excitons (electron-hole pairs) and charged excitons (trions) that are stable even at room temperature. While trions directly influence…
In transition metal dichalcogenides layers of atomic scale thickness, the electron-hole Coulomb interaction potential is strongly influenced by the sharp discontinuity of the dielectric function across the layer plane. This feature results…