The unique and alluring properties of 2D materials in contrast to the bulk counterparts have
fascinated many researchers worldwide. They show excellent tunable properties due to the …

Band structure engineering of large band gap perovskite oxides allows enhancing their
optical absorption capabilities in the visible region of the electromagnetic spectrum which …

Due to their extraordinarily flexible optoelectronic properties, the research on non-toxic
double-perovskite halides has recently become very attractive. We use density functional …

Lead-free halide double perovskites (DPs) have become a research hotspot in the field of
photoelectrons due to their unique optical properties and flexible compositional tuning …

Abstract Context Two-dimensional (2D) nanoheterostructures of materials, integrating
various phase or materials into a single nanosheet have stimulated large-scale research …

Crystalline thermoelectric materials, especially SnSe crystals, have emerged as promising
candidates for power generation and electronic cooling. In this study, significant …

MoSi2N4 is a recently fabricated 2-dimensional indirect bandgap semiconductor material
that has attracted interest in various fields due to its promising properties. A defect-based …

We report the structure, stability, electronic, optical, and photocatalytic properties of sodium
and potassium tantalates (NaTaO 3 and KTaO 3) by employing meta-GGA level DFT …

The electronic, magnetic and optical properties of graphene-like MgO monolayers doped
with B, C and N atoms in both Mg and O sites are investigated in the framework of density …

In the current work we studied the structural, elastics, electrical, optical, thermoelectric, as
well as spectroscopic limited maximum efficiency (SLME) of oxide based Ba 2 AsBO 6 (BNb …