This work investigates the structural, electronic, and transport properties of pristine and N-
doped armchair ZnO nanoribbons (ZnONRs) using density functional theory (DFT) in …

The theoretical investigation of zigzag ZnONRs for the detection of carcinogenic heavy metal
atoms is reported in the current manuscript. The sensing characteristics of the ZnONRs …

Using the non-equilibrium Green's function formalism in combination with density functional
theory, we calculated the spin-dependent electronic properties of molecular devices …

This work investigates the impact of cove edges in gallium nitride nanoribbons (GaNNRs) as
cove edges nanoribbons are energetically more stable and facilitates further tunability of …

The cove-defect is found to improve the stability of the nanoribbons through bond length
reconstructions at the cove-edge. Density functional theory (DFT) and non-equilibrium …

Density functional theory (DFT) in conjugation with non-equilibrium Green's function (NEGF)
is used to investigate the structural, electronic, and transport properties of the pristine and …

Nanoribbons exhibit peculiar electron confinements which could be further tuned via
controlled edge passivations. In this direction, we used density functional theory (DFT) to …

Single molecular magnets (SMMs) have become promising paradigms to develop novel
spintronics for futuristic information technologies such as high-density information and …

We have investigated how the structural and electronic properties of armchair GaN
nanoribbons (AGaNNR) are affected under the influence of fluorine (F 2) molecule …

Using first principles calculations within the context of density functional theory (DFT) and
non-equilibrium Green's function (NEGF), the electronic transport properties of fluorinated …