Metals are beneficial to life, but the presence of these elements in excessive amounts can
harm both organisms and the environment; therefore, detecting the presence of metals is …

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 …

The potential of gallium nitride nanoribbon (GaNNR) as next-generation sensors for real-
time detection of toxic heavy metals (HMs) necessitates a deep understanding of their …

We employed Density Functional Theory (DFT) to investigate the electronic, magnetic, and
optical characteristics of armchair graphene nanoribbons (AGNRs) decorated with …

The edge bond relaxation is an interesting techniques used to modify the band gap of an
armchair graphene nanoribbon (AGNR) which is not possible for the case of a carbon …

The effect of heavy metal (HM) passivation on structural and electronic properties of
monolayer zigzag graphene nanoribbon (ZGNR) is explored using the density functional …

Density functional theory was employed to calculate the electronic properties of three
armchair graphene nanoribbon systems (AGNR), namely, hydrogen-passivated (H-AGNR …

Bilayer graphene (BLG) is a well-known allotrope of carbon atoms and nominated to be
used as an appropriate transistor channel. In spite of advances for preparing defect-free and …

Adopting the first-principles calculation method based on density functional theory, we
investigate the electronic and optical properties of alkali atoms (Li, Na and K) and oxygen …

The electronic properties and optical properties of bare and H-terminated armchair
graphene nanoribbons (AGNRs), with adsorption of single and double oxygen atoms, are …