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The significance of p-type transparent oxide semiconductors (TOS) in the semiconductor industry is paramount, driving advancements in optoelectronic technologies for transparent electronic devices with unique properties. The recent…
Isotopic enrichment offers cutting-edge properties of materials opening exciting research and development opportunities. In semiconductors, reached progress of ultimate control in growth and doping techniques follows nowadays the high level…
Solar-driven water electrolysis requires high-performance photoelectrodes that exhibit excellent photoabsorption, superior charge transport, and optimized thermal management. In this work, we conducted a first-principles investigation to…
The recent proposal of antidoping scheme breaks new ground in conceiving conversely functional materials and devices, yet the few available examples belong to the correlated electron systems. Here we demonstrate both theoretically and…
The effect of Sr doping in BaTiO3 (BTO) with nominal compositions Ba0.80Sr0.20TiO3 (BSTO) have been explored in its structural, lattice vibration, dielectric, ferroelectric and electrocaloric properties. The temperature dependent dielectric…
The application of beta-TaON for solar-driven water splitting is hindered by limitations in phase purity, stoichiometry, crystallinity, visible-light absorption, carrier mobility, and high recombination rates. This study investigates the…
Titanium dioxide is one of the most widely investigated oxides. This is due to its broad range of applications, from catalysis to photocatalysis to photovoltaics. Despite this large interest, many of its bulk properties have been sparsely…
By means of first principles schemes based on magnetically constrained density functional theory and on the band unfolding technique we study the effect of doping on the conducting behaviour of the Lifshitz magnetic insulator NaOsO3.…
We perform first-principles calculations to investigate the band structure, density of states, optical absorption, and the imaginary part of dielectric function of Cu, Ag, and Au-doped anatase TiO2 in 72 atoms systems. The electronic…
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.…
Erbium-doped materials can serve as spin-photon interfaces with optical transitions in the telecom C-band, making them an exciting class of materials for long-distance quantum communication. However, the spin and optical coherence times of…
In recent years, various materials have been developed to reduce the reliance of industries on Indium, a primary component of transparent conducting oxides (TCOs) used in the current generation of devices. The leading candidates for indium…
In the present study, structural changes due to gradual doping of Sr in BaTiO3 were investigated by both x-ray and neutron powder diffraction techniques. Ba1-xSrxTiO3 (x=0.0, 0.5 and 1.0) samples were synthesized by PVA evaporation method…
We demonstrate experimentally a chemical codoping approach that would simultaneously narrow the band gap and control the band edge positions of oxide semiconductors. Using TiO2 as an example, we show that a sequential doping scheme with…
BaBiO3 is a prototype ``charge ordering system'' forming interpenetrating sublattices with nominal valence Bi(3+) and Bi(5+). It can also be regarded as a three-dimensional version of a Peierls insulator, the insulating gap being a…
We study the modification of the electronic structure in the strong spin-orbit coupled Sr$_2$IrO$_4$ by epitaxial strain using density functional methods. Structural optimization shows that strain changes the internal structural parameters…
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…
In this work, the electronic and optical properties of a Nitrogen (N) or a Boron (B) doped BeO monolayer are investigated in the framework of density functional theory. It is known that the band gap of a BeO monolayer is large leading to…
PbTiO$_3$ is a ferroelectric perovskite semiconductor with favourable electronic and optical properties, making it suitable for a wide range of applications, including photo-catalysis and (opto)electronic devices. Despite its relevance, an…
A new doping mechanism is described, whereby a doping impurity does not simply transfer charge to the bands of a host semiconductor or semimetal, but rearranges the core energy levels deep in the valence band of the host. This, in turn,…