The sensitivity of pristine and Pt doped ZnO nanocrystals to ammonia gas are calculated
using density functional theory combined with transition state theory. NH 3 is adsorbed on …

Bare and hydrogen passivated CdSe wurtzite molecules and nanostructures are
investigated. The investigation is performed using wurtzoid structures that represent the …

Tailoring the electronic, optical, and transport properties of low-dimensional semiconductor
materials is essential to improve the light-conversion efficiency of thin-film solar cell …

Context The thermoelectric properties of cadmium selenide (CdnSen) molecular junctions
(n= 7, 11, 13) were investigated before and after adding hydrogen atoms. The effects of …

Density functional theory (DFT) and time-dependent density functional theory (TDDFT) at the
B3LYP (Becke's exchange functional and Lee, Yang, and Parr's correlation functional) level …

Reactions at the molecular and nanoscale for the formation of ZnCdS wurtzoids are
calculated and compared to the experiment. The related electronic and vibrational …

Formation energies of cadmium sulfide clusters are calculated with the help of density
functional theory. The investigated structures include clusters that represent the CdS three …

Solitary dopant or defect in a semiconductor is the basis of the emerging field of
optoelectronics known as solotronics. It has been shown that the spin of a single magnetic …

In this work, we have systematically investigated the structural, electronic, and optical
absorption properties of the boron nitride (BN) adamantane isomers (B _x x N _ 10-x 10-x …

Properties of V2O5 clusters up to 1 nm size are investigated using density functional theory.
The investigations include bond lengths, energy gaps, vibrational properties, formation …