Here, we perform a time domain density functional study in conjunction with a non-adiabatic
molecular dynamics (NAMD) simulation to investigate the charge carrier dynamics in a …

The search for an efficient electrode material based on 2D materials for Li/Na-ion
rechargable batteries is an emerging field of research in the recent times. By employing …

In search of an efficient solar energy harvester, we herein performed a time domain density
functional study coupled with nonadiabatic molecular dynamics (NAMD) simulation to gain …

Using density functional theory we have predicted new chromium carbide (CrC) monolayers
with unique intrinsic ferromagnetism, high Curie temperature and high spin polarization. The …

The structural, vibrational, and electronic properties of new inorganic X-phosphide
nanotubes (ch-XPNT), with X= Al, Ga, or In and chirality of (5, 5), are investigated. These …

We first constructed a new type of two-dimensional nanoribbon material by splicing a C2N-
h2D nanoribbon with a BN nanoribbon, which is called the C2N-h2D/BN nanoribbon. The …

In search of a promising optoelectronic performance, we herein investigated the hot carrier
relaxation dynamics of a lead-free cubic phased bulk formamidinium tin triiodide (FASnI3) …

The gC 6 N 6 is a semiconductor material, the effect of this material used in electronic and
microelectronic devices is far from reaching the expected effect. To improve the overall …

Intrinsic half-metallic nanomaterials with 100% spin polarization are highly demanded for
next-generation spintronic devices. Here, by using first-principles calculations, we have …

In this work, hole doping at the Sn sublattice is explored to induce feature-rich electronic and
magnetic properties in SnX (X= S and Se) monolayers. In the buckled honeycomb structure …