Related papers: Strain engineering of doped hydrogen passivated si…
Applying external strain is an efficient way to manipulate the site preference of dopants in semiconductors, however, the validity of the previous continuum elastic model for the strain influence on the doping forma- tion energy is still…
Effect of doping of graphene either by Boron (B), Nitrogen (N) or co-doped by B and N is studied using density functional theory. Our extensive band structure and density of states calculations indicate that upon doping by N (electron…
Most traditional semiconductor materials are based on the control of doping densities to create junctions and thereby functional and efficient electronic and optoelectronic devices. The technology development for halide perovskites had…
We theoretically investigate inhomogeneity effects on the charges, electric field gradients and site-projected densities of states in HgBa$_2$CuO$_{4+\delta}$. We find pronounced differences in the doping-induced number of holes at…
Doping and strain dependences of the electronic structure of the CuO6-octahedra layer within LDA+GTB method in the frameworks of six-band p-d model are calculated. Band structure and Fermi surface of the quasiparticle excitations in the…
Enhancing the dopability of semiconductors via strain engineering is critical to improving their functionalities, which is, however, largely hindered by the lack of fundamental rules. In this Letter, for the first time, we develop a unified…
Biaxial strain dependence of electronic structures and thermoelectric properties of monolayer $\mathrm{MoS_2}$, including compressive and tensile strain, are investigated by using local-density approximation (LDA) plus spin-orbit coupling…
A comparative study of the electrical and optical properties has been done on 3d-doped TiO$_2$. Ti$_{1-x}$M$_x$O$_2$ (M= Sc, V, Cr, Mn, Fe, Co, Ni, Cu, Zn) powder and its corresponding pellets, with doping concentration $x= 0.05$. The…
Hydrogenated amorphous silicon is well known for its various alloys and wide ranging opto-electronic properties. Hydrogenated silicon sub-oxide (aSiO:H) is one of them. The effect of boron doping on optoelectronic properties of the aSiO:H…
Density functional calculations are used to investigate the doping dependence of the electronic structure and magnetic properties in hexagonal Na$_x$CoO$_2$. The electronic structure is found to be highly two dimensional, even without…
The electronic structure, specific heat, and thermal conductivity of silicon embedded in a monolayer graphene nanosheet are studied using Density Functional Theory. Two different shapes of the substitutional Si doping in the graphene are…
On the basis of detailed first-principles calculations the anisotropic thermoelectric transport properties of biaxially strained silicon were studied with focus on a possible enhancement of the powerfactor. Electron as well as hole doping…
Conventional models of planar and bulk heterojunction organic solar cells have been extended by introducing doping in the active layer. We have studied the performance of organic solar cells as a function of dopant concentration. For bulk…
The effect of wetting layers on the strain and electronic structure of InAs self-assembled quantum dots grown on GaAs is investigated with an atomistic valence-force-field model and an empirical tight-binding model. By comparing a dot with…
Chemical adsorption of the species at semiconductor surfaces is analyzed showing the existence of the two contributions to adsorption energy: bond creation and charge transfer. It is shown that the energy of quantum surface states is…
The Si/SiGe heterosystem would be ideally suited for the realization of complementary metal-oxide-semiconductor (CMOS)-compatible integrated light sources, but the indirect band gap, exacerbated by a type-II band offset, makes it…
We systematically investigate the photoexcited (PE) quasi-particle (QP) relaxation and low-energy electronic structure in electron doped Ba(Fe_{1-x}Co_{x})_{2}As_{2} single crystals as a function of Co doping, 0<= x <=0.11. The evolution of…
The lattice mismatch strain field of core/multishell structures with spherical symmetry is modeled by a linear continuum elasticity approach. The effect of the strain on the energy structure and linear optical absorption in large…
Modifying the optoelectronic properties of nanostructured materials through introduction of dopant atoms has attracted intense interest. Nevertheless, the approaches employed are often trial and error, preventing rational design. We…
Ab-initio calculations have been performed to study the geometry and electronic structure of boron (B) and nitrogen (N) doped graphene sheet. The effect of doping has been investigated by varying the concentrations of dopants from 2 % (one…