Related papers: Enabling visible-light absorption and p-type dopin…
The electronic and optical properties of self-trapped holes in kappa-phase orthorhombic Ga2O3 in conjunction with isoelectronic and acceptor dopants were studied using hybrid density functional theory. Hole trapping was found to be…
Two-dimensional (2D) $\beta$-TeO$_2$ has gained attention as a promising material for optoelectronic and power device applications, thanks to its transparency and high hole mobility. However, the underlying mechanism behind its $p$-type…
We report properties of the reported transparent conductor CuI, including the effect of heavy $p$-type doping. The results, based on first principles calculations, include analysis of the electronic structure and calculations of optical and…
Precise control of the conductivity of semiconductors through doping has enabled the creation of advanced electronic devices, similarly, the ability to control the conductivity in oxides can enable novel advanced electronic and…
TiO$_2$ and SrTiO$_3$ are well known materials in the field of photocatalysis due to their exceptional electronic structure, high chemical stability, non-toxicity and low cost. However, owing to the wide band gap, these can be utilized only…
We report on the electronic and optical properties of two theoretically predicted stable spinel compounds of the form ZnB2O4, where B = Ni or Cu; neither compound has been previously synthesized, so we compare them to the previously studied…
Topological insulators in the Bi2Se3 family have an energy gap in the bulk and a gapless surface state consisting of a single Dirac cone. Low frequency optical absorption due to the surface state is universally determined by the fine…
Hematite Fe$_2$O$_3$ seed layers are shown to constitute a pathway to prepare highly conductive transparent tin-doped indium oxide (ITO) thin films by room temperature magnetron sputtering. Conductivities of up to $\sigma = 3300\,{\rm…
The band structure, optical and defects properties of Ba_{2}TeO are systematically investigated using density functional theory with a view to understanding its potential as an optoelectronic or trans- parent conducting material. Ba_{2}TeO…
The structural, electronic, and optical properties of metal (Si, Ge, Sn, and Pb) mono- and co-doped anatase TiO$_{2}$ nanotubes are investigated, in order to elucidate their potential for photocatalytic applications. It is found that Si…
Oxides with good p-type conductivity have been long sought after to achieve high performance all-oxide optoelectronic devices. Divalent Sn(II) based oxides are promising candidates because of their rather dispersive upper valence bands…
In this report, the optical properties of Ta doped SrTiO3 (STO) due to its potential in transparent conducting oxides (TCOs) is explored by a combination of theoretical studies based on density functional theory and spectroscopic…
The band gap of SrTiO$_{3}$ retards its photocatalytic application. Regardless narrowing the band gap of the anion doped SrTiO$_{3}$, the anion doping structures have low photoconversion efficiency. The co-cation dopings are used to modify…
ASnO3 (A=Ba, Sr) are unique perovskite oxides in that they have superior electron conductivity despite their wide optical band gaps. Using first-principles band structure calculations, we show that the small electron effective masses, thus,…
We optimize the deposition of CH3NH3PbI3 perovskite into mesoporous electrodes consisting of anodic TiO2 nanotube layers. By a simple spin coating approach, complete filling of the tube scaffolds is obtained, that leads to interdigitated…
The photoluminescence properties of Yb doped Y2O3 nanoparticles are investigated in visible region. The presence of peaks at 335 nm and 370 nm in the excitation spectra of bulk as well as in nano Yb: Y2O3 and their absence in pure Y2O3…
In$_2$Se$_3$ is a semiconductor material that can be stabilized in different crystal structures (at least one 3D and several 2D layered structures have been reported) with diverse electrical and optical properties. This feature has plagued…
A simple surface band structure and a large bulk band gap have allowed Bi2Se3 to become a reference material for the newly discovered three-dimensional topological insulators, which exhibit topologically-protected conducting surface states…
The stability, electronic structure, optical and thermoelectric properties of Te-doped BaTiO3 are investigated by first-principal calculation based on the density functional theory and Boltzmann transport theory implemented in WIEN2K and…
BiVO3F is a promising material used in solar energy conversion systems. Here, we first report the calculated structural, electronic, and surface reaction properties using PBE and hybrid density functionals. We found it is a direct band gap…