Related papers: Native defects and $p$-type dopability in transpar…
GeO$_2$ has an $\alpha$-quartz-type crystal structure with a very wide fundamental band gap of 6.6 eV and is a good insulator. Here we find that the stable rutile-GeO$_2$ polymorph with a 4.6 eV band gap has a surprisingly low $\sim$6.8 eV…
Ceria (CeO$_2$) is a material of significant technological importance. A detailed understanding of the material's defect physics and chemistry is key to understanding and optimizing its properties. Here, we report a hybrid…
We report first-principles microscopic calculations of the formation energy, electrical activity, and magnetic moment of Co dopants and a variety of native defects in TiO2 anatase. Using these results, we use equilibrium thermodynamics to…
We investigate the role of transition metal atoms of group V-b (V, Nb, and Ta) and VI-b (Cr, Mo, and W) as n- or p-type dopants in anatase TiO2 using thermodynamic principles and density functional theory with the Heyd-Scuseria-Ernzerhof…
Si doped ZnO has been reported to be a better conductor than pure ZnO. It is reported that carrier density increases and hence conductivity increases. However, the effect on optical transmission is yet not clear until our recent report [1].…
In this work, electronic structure of several doped TiO$_2$ anatase systems is computed using DFT+$U$. Effective masses of charge carriers are also computed to quantify how the dopant atoms perturb the bands of the host anatase material.…
Thin films composed of Ge nanocrystals embedded in amorphous SiO2 matrix (Ge-NCs TFs) were prepared using a low temperature in-situ growth method. Unexpected high p-type conductivity was observed in the intrinsic Ge-NCs TFs. Unintentional…
A topological insulator possesses a bulk energy gap splitting the lowest empty band from the highest occupied electronic band. The electronic states at the surface (or edge in two dimensions), on the other hand, of a topological insulator…
The evolution of the electronic structures of strongly correlated insulators with doping has long been a central fundamental question in condensed matter physics; it is also of great practical relevance for applications. We have studied the…
$\beta$-Ga$_2$O$_3$ is a leading ultra-wide band gap semiconductor, but its performance depends on precise control over dopant incorporation and stability. In this work, we use first-principles calculations to systematically assess the…
Recent theoretical studies employing density-functional theory have predicted BaBiO$_{3}$ (when doped with electrons) and YBiO$_{3}$ to become a topological insulator (TI) with a large topological gap (~ 0.7 eV). This, together with the…
High-performance $p$-type transparent conducting materials (TCMs) must exhibit a rare combination of properties including high mobility, transparency and $p$-type dopability. The development of high-mobility/conductivity $p$-type TCMs is…
A comparison of the structural, optical and electronic properties of the recently discovered transparent conducting oxide (TCO), nanoporous Ca12Al14O33, with those of the conventional TCO's (such as Sc-doped CdO) indicates that this…
Transparent oxides are essential building blocks to many technologies, ranging from components in transparent electronics, transparent conductors, to absorbers and protection layers in photovoltaics and photoelectrochemical devices.…
The \emph{p}-type Bi$_{2}$Se$_{3}$ is much desirable as a promising thermoelectric material and topological insulator, while the naturally grown Bi$_{2}$Se$_{3}$ is always \emph{n}-type doped by native point defects. Here we use…
We report high performance p-type field-effect transistors based on single layered (thickness, ~0.7 nm) WSe2 as the active channel with chemically doped source/drain contacts and high-{\kappa} gate dielectrics. The top-gated monolayer…
Two-dimensional transition-metal dichalcogenides (TMDs) have attracted interest as post-Si channel candidates in transistor technology. However, despite their potential benefits, controllably doping TMDs has proven difficult. In this work,…
One of the major puzzles in condensed matter physics has been the observation of a Mott-insulating state away from half-filling. The filling-controlled Mott insulator-metal transition, induced via charge-carrier doping, has been extensively…
Titanium-based oxides are abundant, chemically stable, non-toxic, and highly versatile materials, with applications ranging from photovoltaics to catalysis. For rutile and anatase phases of Titanium dioxide (TiO2), the bandgap ranges from…
Transparent conducting oxides (TCOs) are essential to many technologies including solar cells and transparent electronics. The search for high performance n- or p-type TCOs has mainly focused on materials offering transport through band…