Lead-free double halide perovskite nanocrystals (NCs) are attracting increasing attention
due to their non-toxic nature and exceptional stability as a substitute material for lead-based …

Ab initio restricted Hartree‐Fock method coupled with the large unit cell method is used to
determine the electronic structure and physical properties of aluminum phosphide (AlP) …

Ab initio density functional theory is used to simulate electronic structure of hydrogenated
SiGe nanocrystal superlattice pure and doped with substitutional P single atom. The results …

The current study investigated the electrical properties of Cadmium Telluride (CdTe) by
using the first principle of density functional theory (DFT). The nanocrystals suggested being …

In present work, we investigate electronic properties of alloying percentage of In x Ga 1− x P
compound with different sizes of superlattice large unit cell (LUC) method with 8, 16, 54, and …

Two methods are used to simulate electronic structure of gallium arsenide nanocrystals. The
cluster full geometrical optimization procedure which is suitable for small nanocrystals and …

Infrared and Raman vibrational spectrum are calculated using ab initio density functional
theory for SiGe superlattice nanocrystal of approximately 1.6 nm length. After obtaining the …

We formalize within the percolation scheme that operates along the linear chain
approximation, ie, at one dimension (1D), an intrinsic ability behind Raman scattering to …

Shape and size dependence of electronic properties of InSb diamondoids and nanocrystals
is investigated using density functional theory. Cluster and large unit cell methods are …

Aluminum arsenide (AlAs) is one of the most important electronic and optoelectronic
materials because of its frequent incorporation into GaAsbased heterostructures [1, 2]. AlAs …