No Arabic abstract
Atomically thin materials are exceedingly susceptible to their dielectric environment. For transition metal dichalcogenides, sample placement on a substrate or encapsulation in hexagonal boron nitride (hBN) are frequently used. In this paper we show that the dielectric response due to optical phonons of adjacent materials influences excitons in 2d crystals. We provide an analytic model for the coupling of 2d charge carriers to optical substrate phonons, which causes polaron effects similar to that of intrinsic 2d phonons. We apply the model to hBN-encapsulated WSe2, finding a significant reduction of the exciton binding energies due to dynamical screening effects.
The effects of substrate on electronic and optical properties of triangular and hexagonal graphene nanoflakes with armchair edges are investigated by using a configuration interaction approach beyond double excitation scheme. The quasiparticle correction to the energy gap and exciton binding energy are found to be dominated by the long-range Coulomb interactions and exhibit similar dependence on the dielectric constant of the substrate, which leads to a cancellation of their contributions to the optical gap. As a result, the optical gaps are shown to be insensitive to the dielectric environment and unexpectedly close to the single-particle gaps.
We examine the impact of quantum confinement on the interaction potential between two charges in two-dimensional semiconductor nanosheets in solution. The resulting effective potential depends on two length scales, namely the thickness $d$ and an emergent length scale $d^* equiv epsilon d / epsilon_{text{sol}}$, where $epsilon$ is the permittivity of the nanosheet and $epsilon_{text{sol}}$ is the permittivity of the solvent. In particular, quantum confinement, and not electrostatics, is responsible for the logarithmic behavior of the effective potential for separations smaller than $d$, instead of the one-over-distance bulk Coulomb interaction. Finally, we corroborate that the exciton binding energy also depends on the two-dimensional exciton Bohr radius $a_0$ in addition to the length scales $d$ and $d^*$ and analyze the consequences of this dependence.
We study direct and indirect magnetoexcitons in Rydberg states in monolayers and double-layer heterostructures of Xenes (silicene, germanene, and stanene) in external parallel electric and magnetic fields, applied perpendicular to the monolayer and heterostructure. We calculate binding energies of magnetoexcitons for the Rydberg states 1$s$, 2$s$, 3$s$, and 4$s$, by numerical integration of the Schr{o}dinger equation using the Rytova-Keldysh potential for direct magnetoexciton and both the Rytova-Keldysh and Coulomb potentials for indirect excitons. Latter allows understanding a role of screening in Xenes. In the external perpendicular electric field, the buckled structure of the Xene monolayers leads to appearance of potential difference between sublattices allowing to tune electron and hole masses and, therefore, the binding energies and diamagnetic coefficients (DMCs) of magnetoexcitons. We report the energy contribution from electric and magnetic fields to the binding energies and DMCs. The tunability of the energy contribution of direct and indirect magnetoexcitons by electric and magnetic fields is demonstrated. It is also shown that DMCs of direct excitons can be tuned by the electric field, and the DMCs of indirect magnetoexcitons can be tuned by the electric field and manipulated by the number of h-BN layers. Therefore, these allowing the possibility of electronic devices design that can be controlled by external electric and magnetic fields and the number of h-BN layers. The calculations of the binding energies and DMCs of magnetoexcitons in Xenes monolayers and heterostructures are novel and can be compared with the experimental results when they will be available.
Two-dimensional (2D) materials are strongly affected by the dielectric environment including substrates, making it an important factor in designing materials for quantum and electronic technologies. Yet, first-principles evaluation of charged defect energetics in 2D materials typically do not include substrates due to the high computational cost. We present a general continuum model approach to incorporate substrate effects directly in density-functional theory calculations of charged defects in the 2D material alone. We show that this technique accurately predicts charge defect energies compared to much more expensive explicit substrate calculations, but with the computational expediency of calculating defects in free-standing 2D materials. Using this technique, we rapidly predict the substantial modification of charge transition levels of two defects in MoS$_2$ and ten defects promising for quantum technologies in hBN, due to SiO$_2$ and diamond substrates. This establishes a foundation for high-throughput computational screening of new quantum defects in 2D materials that critically accounts for substrate effects.
A simple microscopic mechanism explaining the linear dependence of the radiative lifetime of free-moving two-dimensional excitons on their effective temperature is suggested. It is shown that there exists a characteristic effective temperature (of about few Kelvin) defined by the exciton-acoustic phonon interaction at which the radiative lifetime is minimal. Below this temperature the lifetime starts to increase with decreasing temperature. The correspondence with previous theoretical and experimental results is discussed.