Electronics band structures, the total density of state, the partial density of state and optical
properties were investigated by DFT method for A2InAgCl6 (A= Cs, Na, K, and Rb) …

Abstract A “turn-on” Donor-π-Acceptor (D-π-A) containing phenanthridine-functionalized
extended π-conjugate terpyridine, 5-(4′-([2, 2′: 6′, 2''-terpyridin]− 4′-yl)-[1, 1 …

Perovskites are presently being considered as a feasible choice for hole-transport materials
in photovoltaic devices. One material that stands out among the options is Cs 2 SiX 6, where …

As Gallium oxides have been using in optoelectronic devices due to its high potentiality and
efficiency, therefore, the Gallium–Copper oxide crystal has been computationally designed …

This research work presents a computational investigation of hafnium (IV) oxide and its
crystals doped by Si, Ge and Sn atoms, replacing the oxygen atom in HfO2. Hafnium (IV) …

In this work, the interactions and subsequent optical transductions of phenylalanine (PHE)
and tyrosine (TYR) amino acids on tungsten diselenide (WSe2) nanoflakes are …

The stannite structured ZnAg2SnS4 was developed from its parent composition
ZnAg2GeS4, which is considered to be an excellent photocatalytic material, as the demands …

In this research we have investigated systematically, the structural, electronic, bonding,
optical, thermodynamic aspects of the GaAgO 2 crystal using first-principles computations …

In this work, the structural, electronic, elastic, and optical properties of X3Sb2Au3 (X= K, Rb)
ternary compounds have been investigated using the density-functional theory method as …

Due to its high solubility in water, polyacrylamide is one of the most widely used materials for
removing environmental pollutants by coagulation and flocculation. It is worth noting that the …