Related papers: Native defects and $p$-type dopability in transpar…
Electronic structures and optical properties of C-N-codoped anatase TiO2 were calculated by using GGA+U method based on the density functional theory. The calculated results showed that the N-doped, C-doped, and C-N-codoped TiO2 produced 2p…
Highly transparent superconducting contacts to a topological insulator (TI) remain a persistent challenge on the route to engineer topological superconductivity. Recently, the higher-order TI WTe$_2$ was shown to turn superconducting when…
We have systematically grown large single crystals of layered compound beta-PdBi2, both the hole-doped PdBi2-xPbx and the electron-doped NaxPdBi2, and studied their magnetic and transport properties. Hall-effect measurement on PdBi2,…
Transparent Conductive Oxides (TCOs) are a class of materials that combine high optical transparency with high electrical conductivity. This property makes them uniquely appealing as transparent-conductive electrodes in solar cells and…
The parent compounds of the copper oxide high-Tc superconductors are unusual insulators. Superconductivity arises when they are properly doped away from stoichiometry1. In Bi2Sr2CaCu2O8+x, superconductivity results from doping with excess…
In the hole-doped cuprate superconductors, the superconducting transition temperature $T_c$ exhibits a dome-like feature against the doping rate. By contrast, recent experiments reveal that $T_c$ in the electron-doped systems monotonically…
Sn-doped In$_2$O$_3$ or ITO is the most widely used transparent conducting oxide. We use first-principles calculations to investigate the limitations to its transparency due to free-carrier absorption mediated by phonons or charged defects.…
Bi$_{2}$Se$_{3}$, one of the most widely studied topological insulators (TIs), is naturally electron-doped due to n-type native defects. However, many years of efforts to achieve p-type Bi$_{2}$Se$_{3}$ thin films have failed so far. Here,…
YBa$_2$Cu$_3$O$_{7-\delta}$ (YBCO) has favorable macroscopic superconducting properties of $T_\mathrm{c}$ up to 93 K and $H_{c2}$ up to 150 T. However, its nanoscale electronic structure remains mysterious because bulk-like electronic…
Gas molecule doping on the topological insulator Bi2 Se3 surface with existing Se vacancies is investigated using first-principles calculations. Consistent with experiments, NO2 and O2 are found to occupy the Se vacancy sites, remove…
Charge redistribution in high-Tc superconductors due to structural defects or interfaces is known to be crucial for electronic applications as the band structure is modified on a local scale. In order to investigate these effects in more…
The superconducting gap structure of LaFePO ($T_c=7.4 $K) is studied by thermal conductivity ($\kappa$) at low temperatures in fields $H$ parallel and perpendicular to the c axis. A clear two-step field dependence of $\kappa(H)$ with a…
The real part of the in-plane optical self-energy data in underdoped Bi$_{2}$Sr$_{2}$CaCu$_{2}$O$_{8+\delta}$ (Bi-2212) and ortho II YBa$_{2}$Cu$_{3}$O$_{6.5}$ contains new and important information on the pseudogap. Using a theoretical…
The oxide-metal-oxide architecture is a promising approach for the development of the high-performance indium-free transparent electrode (TE), which is a key component of various optoelectronic applications such as solar cells, organic…
We report calculations of the electronic structure and optical properties of doped $n$-type perovskite BaSnO3 and layered perovskites. While doped BaSnO$_3$ retains its transparency for energies below the valence to conduction band onset,…
Recently, hole-doped superconducting cuprates with the T'-structure La1.8-xEu0.2SrxCuO4 (LESCO) have attracted a lot of attention. We have performed x-ray photoemission and absorption spectroscopy measurements on as-grown and reduced…
Combination of electrical conductivity and optical transparency in the same material -- known to be a prerogative of only a few oxides of post-transition metals, such as In, Sn, Zn and Cd -- manifests itself in a distinctive band structure…
Interest in topological states of matter exploded over a decade ago with the theoretical prediction and experimental detection of three-dimensional topological insulators, especially in bulk materials that can be tuned out of it by doping.…
The electronic and optical properties of the paradigmatic F4TCNQ-doped pentacene in the low-doping limit are investigated by a combination of state-of-the-art many-body \emph{ab initio} methods accounting for environmental screening…
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…