Electrical sensitivity of a boron nitride nanotube (BNNT)  was examined toward C2H5OH molecules by using density functional theory (DFT)  calculations . It was founding that the adsorption energy(Ead) of ethanol on the  pristine  nanotubes  is about -51.5 kJ / mol, but when  the nanotube has been doped  with Si and Al atoms , the adsorption  and recovery time ch...

In this work we present first principles study of the effect stoichiometric pairs antisite defects, V occupying Al site (V ) and (Al ), on electronic structure Seebeck coefficient Fe 2 VAlHeusler alloy. We show that introduction these defects opens bandgap VAl, changing it from semi-metal to semiconductor, which results in an increase for a range doping concentrations temperatures. calculated c...

We report a post-synthetic n-doping method for chemical-vapor-deposition (CVD) grown graphene using wet chemical processing. An ammonium fluoride solution was found effective in converting pristine hole doping into electron doping in addition to the mobility improvement of charge carriers. We verified the doping by electrical measurements, Raman spectroscopy and X-ray photoelectron spectroscopy...

the structural stabilities, geometry and electronic properties of c24 and some its heterofullerenederivatives are compared at the b3lyp/6-311-efg**//b3lyp/6-31+g* level of theory. vibrationalfrequency calculations show that all the systems are true minima. the calculated binding energies ofheterofullerenes show c24 as the, most stable fullerenes by 9.03ev/atom. while decreasing bindingenergy in...