Related papers: Wannier-Function-Based Approach to Coupled Exciton…
Magnetic materials are crucial for manipulating electron spin and magnetic fields, enabling applications in data storage, spintronics, charge transport, and energy conversion, while also providing insight into fundamental quantum phenomena.…
We investigate phase-dependent electronic and excitonic phenomena in monolayer Y2TeO2 MOenes in the 1T and 2H polymorphs using first-principles theory and an effective many-body framework. Phonon spectra and elastic stability criteria…
Out-of-plane vibrations are considered as the dominant factor limiting the intrinsic carrier mobility of suspended two-dimensional materials at low carrier concentrations. Anharmonic coupling between in-plane and flexural phonon modes is…
Cavity-polaritons in semiconductor microstructures have emerged as a promising system for exploring nonequilibrium dynamics of many-body systems. Key advances in this field, including the observation of polariton condensation,…
In this paper we present an approach aimed at performing many-body calculations of Born-effective charges of crystalline insulators, by including the electron-correlation effects. The scheme is implemented entirely in the real space, using…
The quasiparticle (QP) band structures of both strainless and strained monolayer MoS$_{2}$ are investigated using more accurate many body perturbation \emph{GW} theory and maximally localized Wannier functions (MLWFs) approach. By solving…
The metal-semiconductor contact is a major factor limiting the shrinking of transistor dimension to further increase device performance. In-plane edge contacts have the potential to achieve lower contact resistance due to stronger orbital…
We develop a theoretical description of Coulomb interactions between trions (charged excitons) that define a nonlinear optical response in doped two-dimensional semiconductors. First, we formulate a microscopic theory of trion-trion…
It is well-known that exciton effects are determinant to understand the optical absorption spectrum of low-dimensional materials. However, the role of excitons in nonlinear optical responses has been much less investigated at an…
The coupling between lattice vibration quanta and valence electrons can induce charge density modulations and decisively influence the transport properties of materials, e.g. leading to conventional superconductivity. In high critical…
Magneto-optics of low dimensional semiconductors, such as monolayer transition metal dichalcogenides, offers a vast playground for exploring complex quantum phenomena. However, current ab initio approaches fail to capture important…
Trions -- Coulomb-bound three-particle excitations composed of two like-charge carriers and one oppositely charged carrier -- are central quasiparticles in two-dimensional semiconductors. Reduced dielectric screening and quantum confinement…
The light-mediated interaction of fermionic and bosonic excitations governs the optoelectronic properties of condensed matter systems. In photoexcited semiconductors, the coupling of electron-hole pairs (excitons) to coherent optical…
A new scheme for the computation of dispersive interactions from first principles is presented. This cost-effective approach relies on a Wannier function representation compatible with density function theory descriptions. This is an…
Excitons -- elementary excitations formed by bound electron-hole pairs -- govern the optical properties and excited-state dynamics of materials. In two-dimensions (2D), excitons are theoretically predicted to have a linear energy-momentum…
Monolayer phosphorene provides a unique two-dimensional (2D) platform to investigate the fundamental dynamics of excitons and trions (charged excitons) in reduced dimensions. However, owing to its high instability, unambiguous…
Polar optical phonons are studied in the framework of the dielectric continuum approach for a prototypical quantum-dot/quantum-well (QD/QW) heterostructure, including the derivation of the electron-phonon interaction Hamiltonian and a…
Starting from the quantum Liouville equation for the density operator and applying the Weyl quantization, Wigner equations for the longitudinal and transversal optical and acoustic phonons are deduced. The equations are valid for any solid,…
Two-dimensional (2D) semiconductors have demonstrated great potential for next-generation electronics and optoelectronics. An important property for these applications is the phonon-limited charge carrier mobility. The common approach to…
We formulate an ab initio downfolding scheme for electron-phonon coupled systems. In this scheme, we calculate partially renormalized phonon frequencies and electron-phonon coupling, which include the screening effects of high-energy…