Related papers: Native defects and $p$-type dopability in transpar…
We study the hydrogen effect on the electronic, magnetic and optical properties of Cu$_2$O in presence of different dopants (Na, Li and Ti). The electronic properties calculations show that hydrogen changes the conductivity of Cu$_2$O from…
Using a combination of {\it ab initio} bandstructure methods and dynamical mean-field theory we study the single-particle spectrum of the prototypical charge-transfer insulator NiO. Good agreement with photoemission and…
The electronic structure of interfaces between YBa$_2$Cu$_3$O$_6$ and SrTiO$_3$ is studied using local spin density approximation (LSDA) with intra-atomic Coulomb repulsion (LSDA+U). We find a metallic state in cuprate/titanate…
The temperature dependence of the complex optical properties of the three-dimensional topological insulator Bi2Te2Se is reported for light polarized in the a-b planes at ambient pressure, as well as the effects of pressure at room…
We attempted Ce doping in La2CuO4 with the K2NiF4 (T) structure by molecular beam epitaxy. At low growth temperature and with an appropriate substrate choice, we found that Ce can be incorporated into the K2NiF4 lattice up to x ~ 0.06,…
Zincblende copper iodide has been attracting growing interest as p-type semiconductor for applications in transparent electronics and transparent thermoelectrics. A key step towards technological applications is the possibility to enhance…
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…
Mixed-valent perovskite oxides based on BaBiO3 (BBO) are, like cuperates, well-known high-Tc superconductors. Recent ab inito calculations have assigned the high-Tc superconductivity to a correlation-enhanced electron--phonon coupling…
Transparent conductors (TC's) combine the usually contraindicated properties of electrical conductivity with optical transparency and are generally made by starting with a transparent insulator and making it conductive via heavy doping, an…
We apply hybrid density functional theory calculations to identify the formation energies and thermodynamic charge transition levels of native point defects, common impurities, and shallow dopants in BAs. We find that boron-related defects…
It has been demonstrated in previous experimental and computational work that doping CeO2 with transition metals is an effective way of tuning its properties. However, each previous study on CeO2 doping has been limited to a single or a few…
YTiO3, as a prototypical Mott insulator, has been the subject of numerous experimental investigations of its electronic structure. The onset of absorption in optical conductivity measurements has generally been interpreted to be due to…
Thermoelectric properties of the system La$_2$NiO$_{4+\delta}$ have been studied ab initio. Large Seebeck coefficient values are predicted for the parent compound, and to some extent remain in the hole-doped metallic phase, accompanied of…
The transition metal dichalcogenide 1T-TiSe2 is a quasi two-dimensional layered material with a charge density wave (CDW) transition temperature of TCDW 200 K. Self-doping effects for crystals grown at different temperatures introduce…
The room temperature hole conductivity of the ultra wide bandgap semiconductor beta Ga2O3 is a pre-requisite for developing the next-generation electronic and optoelectronic devices based on this oxide. In this work, high-quality p-type…
The oxidation-related issues in controlling Si doping from the Si source material in oxide molecular beam epitaxy (MBE) is addressed by using solid SiO as an alternative source material in a conventional effusion cell. Line-of-sight…
Transparent conducting oxides (TCOs) are central to optoelectronic technologies, yet their design is often guided by popular figures of merit that are disconnected from the electrical requirement of actual devices. As a result, widely used…
We report that Ce doping was achieved in La2CuO4 with the K2NiF4 (T) structure for the first time by molecular beam epitaxy. A synthesis temperature of as low as ~ 630C and an appropriate substrate choice, i.e., (001)LaSrGaO4 (a \~ 3.843…
We address one of the main challenges to TiO2-photocatalysis, namely band gap narrowing, by combining nanostructural changes with doping. With this aim we compare TiO2's electronic properties for small 0D clusters, 1D nanorods and…
The electronic properties of polycrystalline lead oxide consisting of a network of single-crystalline $\alpha$-PbO platelets and the formation of the native point defects in $\alpha$-PbO crystal lattice are studied using first principles…