相关论文: A First-Principles Study of Thiol Ligated CdSe Nan…
The structures and energetics of organic molecules adsorbed onto clean and H-passivated Si(001)-(2$\times$1) surfaces have been calculated using density functional theory. For benzene adsorbed on the clean Si surface the tight-bridge…
We study the chiral separation effect (CSE) in two-color and two-flavor QCD (QC$_2$D) to delineate quasiparticle pictures in dense matter from low to high temperatures. Both massless and massive quarks are discussed. We particularly focus…
A stochastic approach to time-dependent density functional theory (TDDFT) is developed for computing the absorption cross section and the random phase approximation (RPA) correlation energy. The core idea of the approach involves…
Quantifying the critical micelle concentration (CMC) and understanding its relationship with both the intrinsic molecular structures and environmental conditions are crucial for the rational design of surfactants. Here, we develop a…
The influence of solubilizing substitutional groups on the electronic and optical properties of functionalized pentacene molecules and crystals have been investigated. Density functional theory is used to calculate the electronic and…
The energy levels and optical transitions of tetrahedral core/shell InP/ZnSe quantum dots (QDs) are investigated by means of multi-band k$\cdot$p theory. Despite the $\overline{T}_d$ symmetry relaxing spherical selection rules, the…
The quantum efficiencies (QE) of photocathodes consisting of bulk Nb substrates coated with thin films of Cs2Te are reported. Using the standard recipe for Cs2Te deposition developed for Mo substrates (220 {\AA} Te thickness), a QE ~11% -…
Adsorption of acetylene on Si(100) is studied from first principles. We find that, among a number of possible adsorption configurations, the lowest-energy structure is a ``bridge'' configuration, where the C$_2$H$_2$ molecule is bonded to…
We preform large-scale \emph{ab initio} density functional theory calculations to study the lattice strain and the vibrational properties of colloidal semiconductor core-shell nanoclusters with up to one thousand atoms (radii up to…
The evolution of titanyl-phthalocyanine (TiOPc) thin films on Ag(111) has been investigated using IRAS, SPA-LEED and STM. In the (sub)monolayer regime various phases are observed that can be assigned to a 2D gas, a commensurate and a…
Layered transition metal dichalcogenides (TMDs) provide an ideal platform for exploring the effects of dimensionality on correlated electronic phases such as charge density wave (CDW) order. When TMDs are reduced in thickness to the 2-D…
We report on the realization of micropillars with site-controlled quantum dots (SCQDs) in the active layer. The SCQDs are grown via the buried stressor approach which allows for the positioned growth and device integration of a controllable…
This work presents methods of controlling the density of self-assembled CdTe quantum dots (QDs) grown by molecular beam epitaxy. Two approaches are discussed: increasing the deposition temperature of CdTe and the reduction of CdTe layer…
The exciton states of strained CdTe/CdS core-shell tetrapod-shaped nanocrystals were theoretically investigated by the numerical diagonalization of a configuration interaction Hamiltonian based on the single-band effective mass…
Using the density functional tight binding method (DFTB) and the GFN1-xTB (Geometries, Frequencies, and Noncovalent interactions Tight Binding) Hamiltonian, we have investigated the structural, electronic and magnetic properties of vacancy…
Two-dimensional (2D) transition metal dichalcogenides like molybdenum diselenide (MoSe$_2$) have shown great potential in optoelectronics and energy storage due to their layer-dependent bandgap. However, producing high-quality 2D MoSe$_2$…
Engineering semiconductors to enhance carrier multiplication (CM) could lead to increased photovoltaic cell performance and a significant widening of the materials range suitable for future solar technologies. Semiconductor nanocrystals…
The studies of the nonlinear optical (NLO) properties of the transition metal dichalcogenides (TMDs) coupled with photoactive particles, plasmonic nanocavities, waveguides, and metamaterials remain in their infancy. This study investigates…
We enumerate all local minima of the energy landscape for model rigid adsorbates characterized by three or four equivalent binding sites (e.g., thiol groups) on a close-packed (111) surface of a face-centered-cubic crystal. We show that the…
Hybrid SiN-QD microlasers coupled to a passive SiN output waveguide with 7{\mu}m diameter and record low threshold density of 27 {\mu}J cm-2 are demonstrated. A new design and unique processing scheme starting from SiN/QD/SiN stacks offer…