Context In this study, theoretical and experimental analysis of the electrical, optical, and
structural properties of a wurtzite-like zinc oxide (ZnO) nanostructure has been done. To …

Employing an uninvestigated eight N-donor bitriazole ligand, 5′-(pyrazin-2-yl)-2H, 4′ H-3,
3′-bi (1, 2, 4-triazole)(H2pzbtz), five complexes,{[Zn2 (pzbtz)(SO4)(H2O) 2]· 2H2O} n …

Global optimization and data-mining techniques have been used to generate the structures
of Mg and Cd doped ZnO nanoclusters. The energy has been evaluated at three levels …

Abstract The pentagonal ZnO 2 (penta-ZnO 2) monolayer is a new class of two-dimensional
materials with unique properties, which are still largely unknown. This work studies the …

Designing the efficient inorganic/organic hybrid light harvesting systems through
understanding of charge generation, separation, and recombination dynamics is an …

The surface passivation of nanocrystals with mixed ligands is an important way to enhance
the performance of quantum dot based optoelectronic devices through tuning the electronic …

In this article, we explore the feasibility of using stochastic optimization techniques, which
are inspired by natural processes, namely simulated annealing (SA) and genetic algorithm …

We report on the tailoring of ZnO nanoparticle (NP) surfaces by catechol derivatives (CAT)
with different functionalities: tert-butyl group (tertCAT), hydrogen (pyroCAT), aromatic ring …

A first-principles density functional theory calculation was carried out to study the adsorption
of acetic acid, methyl amine, methanethiol, and hydrogen iodide on the (100) surface of PbS …

Increasing the power conversion efficiency (PCE) of photovoltaic devices (PVDs) is a topic of
fundamental importance not only for academia but also for industry. In this study, we …