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...

Electronic structure of B-doped diamond is studied based on first-principles calculations with supercell models for substitutional and interstitial doping at 1.5–3.1 at.% B concentrations. Substitutional doping induces holes around the valence-band maximum in a rigid-band fashion. The nearest neighbor C site to B shows a large energy shift of 1s core state, which may explain reasonably experime...

Substitutional doping is a strategy in which atomic impurities are optionally added to a host material to promote its properties, while the geometric and electronic structure evolution of natural nanoclay mineral upon substitutional metal doping is still ambiguous. This paper first designed an efficient lanthanum (La) doping strategy for nanotubular clay (halloysite nanotube, HNT) through the d...

We dope CdSe nanocrystals with Ag impurities and investigate their optical and electrical properties. Doping leads not only to dramatic changes but surprising complexity. The addition of just a few Ag atoms per nanocrystal causes a large enhancement in the fluorescence, reaching efficiencies comparable to core-shell nanocrystals. While Ag was expected to be a substitutional acceptor, nonmonoton...

Hydrogen adsorption on boron and nitrogen doped graphene is investigated in detail by means of first-principles calculations. A comprehensive study is performed of the structural, electronic, and magnetic properties of chemisorbed hydrogen atoms and atom pairs near the dopant sites. The main effect of the substitutional atoms is charge doping which is found to greatly affect the adsorption proc...

The capabilities to tune the conduction properties of materials by doping or electric fields are essential for the design of electronic devices. However, in two-dimensional materials substitutional doping has been achieved in only a few systems, such as Nb substitutional doping in MoS2. Surface charge transfer is still one of the popular ways to control whether the conduction is dominated by ho...

The structural and electronic properties of beryllium substitutional acceptors and interstitial donors in GaN are investigated using first-principles calculations based on pseudopotentials and density-functional theory. In p-type GaN, Be interstitials, which act as donors, have formation energies comparable to that of substitutional Be on the Ga site, which is an acceptor. In thermodynamic equi...

The emergence of metallic conduction in layered dichalcogenide semiconductor materials by chemical doping is one of key issues for two-dimensional (2D) materials engineering. At present, doping methods for layered dichalcogenide materials have been limited to an ion intercalation between layer units or electrostatic carrier doping by electrical bias owing to the absence of appropriate substitut...

Layered transition metal dichalcogenides (TMDs) draw much attention as the key semiconducting material for two-dimensional electrical, optoelectronic, and spintronic devices. For most of these applications, both n- and p-type materials are needed to form junctions and support bipolar carrier conduction. However, typically only one type of doping is stable for a particular TMD. For example, moly...