Related papers: Intrinsic Defects and Dopability of Zinc Phosphide
The formation energies and electronic structure of europium doped zinc oxide has been determined using DFT and many-body $GW$ methods. In the absence of intrisic defects we find that the europium-$f$ states are located in the ZnO band gap…
Two dimensional layered materials exhibit versatile electronic properties in their different phases. The intrinsic electronic properties of these materials can be modulated through doping or intercalation. In this study, we investigated the…
On the road towards next generation high efficiency solar cells, the ternary Indium Gallium Nitride (InGaN) alloy is a good passenger since it allows to cover the whole solar spectrum through the change in its Indium composition. The choice…
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…
Note: This paper has been published in Physical Chemistry Chemical Physics, which can be viewed at the following URL: http://doi.org/10.1039/C5CP03102H Cs2SnI6, a rarely studied perovskite variant material, is recently gaining a lot of…
The diffusion of Li in electrode materials is key factor to charging/discharging rate capacity of Li-ion battery (LIB). Recently, two-dimensional phosphorene has been proposed as a very promising electrode material due to its ultrafast and…
The phosphide-based III-V semiconductors InP, GaP, and In$_{0.5}$Ga$_{0.5}$P are promising materials for solar panels in outer space and radioisotope batteries, for which lifetime is a major issue. In order to understand high radiation…
Using first principles calculations we have studied the formation energies, electron and hole affinities, and electronic levels of intrinsic point defects in zircon. The atomic structures of charged interstitials, vacancies, Frenkel pairs…
Cui et al. describe the fabrication and characterization of planar pn-junction solar cells based on lead-halide perovskites. The doping densities measured using Hall effect measurements vary from $N_D = 10^{12} cm^{-3}$ to $8\times 10^{12}…
The theoretical analysis of photovoltaic conversion efficiency of highly effective silicon solar cells (SC) is performed for n-type and p-type bases. The case is considered when the Shockley-Read-Hall recombination in the silicon bulk is…
The potential of Fe2TiSn full-Heusler compounds for thermoelectric applications has been suggested theoretically, but not yet grounded experimentally, due to the difficulty of obtaining reproducible, homogeneous, phase pure and defect free…
Doped heavy metal-free III-V semiconductor nanocrystal quantum dots are of great interest both from the fundamental aspects of doping in highly confined structures, and from the applicative side of utilizing such building blocks in the…
The Cu2ZnSn(S, Se)4 (CZTSSe) emerging inorganic solar cell is highly promising for accelerating the large-scale and low-cost applications of thin-film photovoltaics. It possesses distinct advantages such as abundant and non-toxic…
Inspired by a recent experimental and theoretical study [Yang et al., 2017], wherein protrusions in graphene have been proposed as an effective strategy to enhance the performance of sodium ion batteries, a comprehensive study of the…
A new doping mechanism is described, whereby a doping impurity does not simply transfer charge to the bands of a host semiconductor or semimetal, but rearranges the core energy levels deep in the valence band of the host. This, in turn,…
Porphyrins are organic molecules that exhibit excellent opto-electronics properties, making them suitable for a variety of applications. Nevertheless, their functionality strongly depends on the surface onto which they are deposited, and on…
Recently the point defect responsible for the intra-3$d$ luminescence of cobalt in doped ZnO samples has been indentified\,\cite{pssb2019}. In this work we further extend our investigation to other point defects in Co-doped ZnO. We use…
We present density functional theory calculations of phosphorus dopants in bulk silicon and of several properties relating to their use as spin qubits for quantum computation. Rather than a mixed pseudopotential or a Heitler-London…
We considered modification of the defect density of states in CdTe as influenced by a buffer layer in ZnO(ZnS, SnSe)/CdS/CdTe solar cells. Compared to the solar cells employing ZnO buffer layers, implementation of ZnSe and ZnS resulted in…
The rapid growth of the solar energy industry has produced a strong demand for high performance, efficient photoelectric materials. Many ferroelectrics, composed of earth-abundant elements, are useful for solar cell applications due to…