Vacancy Defect-Assisted Enhanced Nitrogen Fixation in Metal-Free 2D Orthorhombic Boron Nitride: Insights from Nonadiabatic Molecular Dynamics Simulations.

The photocatalytic nitrogen reduction reaction (NRR) is a promising approach for green and sustainable ammonia (NH) production under ambient conditions. However, the design of highly efficient photocatalysts remains a significant challenge owing to the inertness of N molecules, complex reaction kinetics, and substantial energy barriers. In this work, we investigate the catalytic mechanism and real-time photocarrier dynamics of NRR on pristine and defect-engineered orthorhombic boron nitride (o-BN), a metal-free and environmentally friendly 2D semiconductor.

How the Stacking Pattern Influences the Charge Transfer Dynamics of van der Waals Heterostructures: An Answer from a Time-Domain Study.

Here, we perform a time domain density functional study in conjunction with a non-adiabatic molecular dynamics (NAMD) simulation to investigate the charge carrier dynamics in a series of van der Waals heterostructures made of two-dimensional (2D) SnX (X = S or Se)-supported ZrS, ZrSe, and ZrSSe monolayers. Results from NAMD simulation reveal delayed electron-hole recombination (in the range of 0.53-2.

A search for lowest energy structures of ZnS quantum dots: Genetic algorithm tight-binding study.

The lowest energy structures of ZnS quantum dots of different sizes have been determined by an unbiased search using genetic algorithm (GA) coupled with the density-functional tight-binding method. The GA search converges to a rather new ringlike configurations of ZnS quantum dots. We have studied the structural, electronic, and optical properties of these ringlike clusters and compared these properties with those of other reported structures of ZnS quantum dots, namely, hollow, zinc-blende, wurtzite, and rocksalt structures.

Size-dependent properties of Zn(m)S(n) clusters: a density-functional tight-binding study.

We present the results of our theoretical calculations on structural and electronic properties of ligand-free Zn(n)S(n) [with n ranging from 4 to 104 (0.8-2.0-nm diameter)] clusters as a function of size of the clusters.