Surface charge transfer is presented as an effective doping technique for III−V nanostructures. We generalize that the technique is applicable to nanoscale semiconductors in the limit where carriers are quantum confined. As a proof-of-concept, potassium surface charge transfer doping is carried out for one-dimensional (1D) and two-dimensional (2D) InAs on Si/SiO2 substrates. Experiments and sim...

The substitutional doping approach has been shown to be an effective strategy to improve ZT of Bi₂Te₃-based thermoelectric raw materials. We herein report the Fe-doping effects on electronic and thermal transport properties of polycrystalline bulks of p-type Bi0.48Sb1.52Te₃. After a small amount of Fe-doping on Bi/Sb-sites, the power factor could be enhanced due to the optimization of carrier c...

The charge state of Ag and Au atoms and clusters (Ag4 and Au4, Ag5 and Au5) adsorbed on defective TiO2 anatase(101) and tetragonal ZrO2(101) has been systematically investigated as a function of oxide doping and defectivity using a DFT+U approach. As intrinsic defects, we have considered the presence of oxygen vacancies. As extrinsic defects, substitutional nitrogen- and niobium-doping have bee...

The atomic geometries and transition levels of point defects and substitutional dopants in few-layer and bulk black phosphorus are calculated. The vacancy is found to reconstruct in monolayer P to leave a single dangling bond, giving a negative U defect with a +/- transition level at 0.24 eV above the valence band edge. The V(-) state forms an unusual 4-fold coordinated site. In few-layer and b...

The absence of a direct-to-indirect band gap transition in ReS2 when going from the monolayer to bulk makes it special among the other semiconducting transition metal dichalcogenides. The functionalization of this promising layered material emerges as a necessity for the next generation technological applications. Here, the structural, electronic, and magnetic properties of substitutionally dop...

: The possibility that an adsorbed molecule could provide shallow electronic states that could be thermally excited has received less attention than substitutional impurities and could potentially have a high impact in the doping of silicon nanowires (SiNWs). We show that molecular-based ex-situ doping, where NH3 is adsorbed at the sidewall of the SiNW, can be an alternative path to n-type dopi...

In fabrication of nano- and quantum devices, it is sometimes critical to position individual dopants at certain sites precisely to obtain the specific or enhanced functionalities. With first-principles simulations, we propose a method for substitutional doping of individual atom at a certain position on a stepped metal surface by single-atom manipulation. A selected atom at the step of Al (111)...

We theoretically demonstrate that N-substitutional doping dramatically reduces the diffusion barrier for oxygen passing through the pores of polyphenylene, leading to a massive enhancement in O2 selectivity over various harmful gases with excellent permeance at appropriate temperatures for O2 across an N-doped polyphenylene in a unit cell.