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The geometrical structure and photoexcitation properties of Zn27-nCdnO27C42 complexes are investigated by density functional theory (DFT) and time-dependent DFT calculations at the PBE0/6-31G*/SDD level of theory. The cohesive energy and…
Two-dimensional covalent organic frameworks (2D-COFs) are an emerging family of catalytical materials with well-defined molecular structures. The stacking of 2D nanosheets and large intrinsic bandgaps significantly impair their performance.…
The formation of green energy carriers such as hydrogen (H2) and methane (CH4) via photocatalytic processes provides a clean method for addressing environmental and energy issues. To achieve highly efficient photocatalysts for H2 and CH4…
We have studied the electronic and optical properties of three low-symmetry graphene quantum dots (GQDs), with the point-group symmetries $C_{2v}$, and $C_{2h}$. For the calculations of linear optical absorption spectra, we employed both…
Chromatic calorimetry introduces a novel approach to calorimeter design in High Energy Physics (HEP) by integrating Quantum Dot (QD) technology into traditional homogeneous calorimeters. The tunable emission spectra of QDs provide new…
Although hydrogen generation by water electrolysis is the cheapest of all other available sources, water splitting still occurs with sluggish kinetics. It is a challenging barrier for H2 production on a large scale. Moreover, research is…
The rapidly developing quantum communication technology requires deterministic quantum emitters that can generate single photons and entangled photon pairs in the third telecom window, in order to be compatible with existing optical fiber…
The role of nuclear quantum effects on the adsorption of molecular hydrogen in metal-organic frameworks (MOFs) has been investigated on grounds of Grand-Canonical Quantized Liquid Density-Functional Theory (GC-QLDFT) calculations. For this…
Due to their band-structure and optical properties, InAs/InP quantum dots (QDs) constitute a promising system for single-photon generation at third telecom window of silica fibers and for applications in quantum communication networks.…
This study investigates the entanglement properties of quantum dots (QDs) under a universal Hamiltonian where the Coulomb interaction between particles (electrons or holes) decouples into a charging energy and an exchange coupling term.…
Using the analytical expression for transverse momentum dependent (TMD) gluon density in a proton, a self-consistent simultaneous description of low $Q^2$ data on proton structure function $F_2(x,Q^2)$, reduced cross section for the…
The search for highly effective and environmentally safe photocatalysts for water splitting and photovoltaic solar cells is essential for renewable solar energy conversion and storage. Based on first principles calculations, we show that…
By a combination of the first-principles calculations and climbing image nudged elastic band method (ciNEB) we investigate structure stabilities and hydrogen evolution reaction (HER) performance of monolayer 2H-CrS2. The results suggest the…
Molybdenum disulfide (MoS2) has emerged as a promising, cost-effective catalyst for hydrogen production via water splitting. We investigate the structural and electrocatalytic properties of MoS2 thin films deposited on different substrates…
For decades of catalysis research, the d-band center theory that correlates the d-band center and the adsorbate binding energy has successfully enabled the accelerated discovery of novel catalyst materials. Recent studies indicate that, on…
Unlike covalent two-dimensional (2D) materials like graphene, 2D metals have non-layered structures due to their non-directional, metallic bonding. While experiments on 2D metals are still scarce and challenging, density-functional theory…
Self-assembled InAs/GaAs quantum dots (QDs) have properties highly valuable for developing various optoelectronic devices such as QD lasers and single photon sources. The applications strongly rely on the density and quality of these dots,…
Hydrogen production as a clean, sustainable replacement for fossil fuels is gathering pace. Doubling the capacity of Paris-CDG airport has been halted, even with the upcoming Olympic Games, until hydrogen powered planes can be used. It is…
The transition to a green hydrogen economy demands robust, scalable, and sustainable anodes for alkaline water electrolysis operating at industrial current densities (>1 A/cm2). However, achieving high activity and long-term stability under…
Hybrid quantum dot (QD) / transition metal dichalcogenide (TMD) heterostructures are attractive components of next generation optoelectronic devices, which take advantage of the spectral tunability of QDs and the charge and exciton…