Related papers: P-type doping of elemental bismuth with indium, ga…
We report a strategy to induce superconductivity in the BiS$_2$-based compound LaOBiS$_2$. Instead of substituting F for O, we increase the charge-carrier density (electron dope) via substitution of tetravalent Th$^{+4}$, Hf$^{+4}$,…
The n-type tensile-strained Ge can be used as high-efficient light-emitting materials. To reveal the influence of n-type doping on the electronic structure of Ge, we have computed the electronic structure of P, As and Sb doped Ge using…
Two-dimensional (2D) semiconductors are likely to dominate next-generation electronics due to their advantages in compactness and low power consumption. However, challenges such as high contact resistance and inefficient doping hinder their…
Ordinary doping by electrons (holes) generally means that the Fermi level shifts towards the conduction band (valence band) and that the conductivity of free carriers increases. Recently, however, some peculiar doping characteristics were…
Spatially controlling the Fermi level of topological insulators and keeping its electronic states stable are indispensable processes to put this material into practical use for semiconductor spintronics devices. So far, however, such a…
Successful doping of single-layer transition metal dichalcogenides (TMDs) remains a formidable barrier to their incorporation into a range of technologies. We use density functional theory to study doping of molybdenum and tungsten…
It is well known that the efficiency of a good thermoelectric material should be optimized with respect to doping concentration. However, much less attention has been paid to the optimization of the dopant's energy level. Thermoelectric…
Copper and Nickel impurities have been doped into the iron pnictide superconductor Ba0.6K0.4Fe2As2. Resistivity measurements reveal that Cu and Ni impurities suppress superconducting transition temperature T_c with rates of \Delta T_c/Cu-1%…
The band gap engineering of group IV semiconductors has not been well explored theoretically and experimentally, except for SiGe. Recently, GeSn has attracted much attention due to the possibility of obtaining a direct band gap in this…
Perovskite nitrides are starting to be explored for their promising properties distinct from their oxide counterparts. Here, through first-principles density functional computations, we study the intricate relationship between…
We present ab initio density functional calculations that show P (Al) dopant atoms in small hydrogen-terminated Si crystals to be negatively (positively) charged. These signs of the dopant charges are reversed relative to the same dopants…
The electronic structure of Li-doped Ni$_{1-x}$Fe$_x$O has been investigated using photoemission spectroscopy (PES) and x-ray absorption spectroscopy (XAS). The Ni $2p$ core-level PES and XAS spectra were not changed by Li doping. In…
Despite the lack of reproducible experimental confirmation, group-V elements have been considered as possible sources of p-type doping in ZnO in the form of simple and complex defects. Using ab initio calculations, based on state-of-the-art…
Superconductivity frequently appears by doping compounds that show a collective phase transition. So far, however, this has not been observed in topological materials. Here we report the discovery of superconductivity induced by Ga doping…
The doping of semiconductor materials is a fundamental part of modern technology, but the classical approaches have in many cases reached their limits both in regard to achievable charge carrier density, as well as mobility. Modulation…
Doping properties of Bi, Cr and Ag dopants in thermoelectric and topological materials PbTe and SnTe are analyzed based on density functional theory calculations in the local density approximations and the large supercell method. In…
To be practical, semiconductors need to be doped. Sometimes, to nearly degenerate levels, e.g. in applications such as thermoelectric, transparent electronics or power electronics. However, many materials with finite band gaps are not…
Gallium oxide (Ga2O3) is a wide-band-gap semiconductor promising for UV sensors and high power transistor applications, with Baliga's figure of merit that far exceeds those of GaN and SiC, second only to diamond. Engineering its band…
Spin-polarized band calculations for supercells of SrB$_{6}$, where a La-, In- or Al- impurity or a vacancy is replacing one Sr, are performed within the local spin density approximation. Moderately large cells with 8 formula units (56…
A comparative study of the effect of Fe and Ni doping on the bismuth based perovskite La0.6Bi0.4MnO3.1, a projected spintronics magnetic semiconductor has been carried out. The doped systems show an expressive change in magnetic ordering…