Related papers: Improving the Optical and Thermoelectric Propertie…
Gallium oxide (Ga2O3) is a wide-band-gap semiconductor promising for UV sensors and high power transistor applications, with Baliga's figure of merit that far exceeds those of GaN and SiC, second only to diamond. Engineering its band…
The transport and optical properties of the Nb-doped Cs(V$_{1-x}$Nb$_{x}$)$_{3}$Sb$_{5}$ with x = 0.03 and 0.07 have been investigated and compared with those of the undoped CsV$_{3}$Sb$_{5}$. Upon Nb doping, the charge-density wave (CDW)…
Hitting hard on the binary halides yields in the formation of Cs2[AgIn]Br6. The lead-free double perovskite marks, although not usable itself, a further step forward in finding sustainable and durable perovskite materials for photovoltaic…
The parent compound of the copper-oxide high temperature superconductors is a Mott insulator. Superconductivity is realized by doping an appropriate amount of charge carriers. How a Mott insulator transforms into a superconductor is crucial…
In this study, the effects of sulfur substitution on the structural, mechanical, electronic, optical, and thermodynamic properties of RbTaO3-xSx have been investigated using the WIEN2k code in the framework of density functional theory…
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…
Many properties of layered materials change as they are thinned from their bulk forms down to single layers, with examples including indirect-to-direct band gap transition in 2H semiconducting transition metal dichalcogenides as well as…
A newly synthesized layered material C2N was investigated based on many- body perturbation theory using GW plus Bethe-Salpeter equation approach. The electronic band gap was determined to be ranging from 3.75 to 1.89 eV from monolayer to…
A comparative study of the electrical and optical properties has been done on 3d-doped TiO$_2$. Ti$_{1-x}$M$_x$O$_2$ (M= Sc, V, Cr, Mn, Fe, Co, Ni, Cu, Zn) powder and its corresponding pellets, with doping concentration $x= 0.05$. The…
Cu(In,Ga)Se2 based solar cells exceed power conversion efficiencies of 23 %. Yet, the fill factor of these solar cells, with best values around 80 %, is relatively low (Si reaches 84.9%) mostly due to diode factors greater than one.…
The band gap engineering of group IV semiconductors has not been well explored theoretically and experimentally, except for SiGe. Recently, GeSn has attracted much attention due to the possibility of obtaining a direct band gap in this…
Based on theoretical arguments we propose a possible route for controlling the band-gap in the promising photovoltaic material CdIn$_2$S$_4$. Our \textit{ab initio} calculations show that the experimental degree of inversion in this spinel…
Kagome metals AV3Sb5 (A = K, Rb, and Cs) exhibit a unique superconducting ground state coexisting with charge-density wave (CDW), whereas how these characteristics are affected by carrier doping remains unexplored because of the lack of an…
By using ab initio electronic structure calculations here we report the three new full Heusler alloys which are possessing very good thermoelectric behavior and expected to be synthesized in the laboratories. These are Fe2 ScP, Fe2 ScAs and…
The ideal band gap for a photovoltaic active layer for the solar spectrum is around 1.3 eV. However oxides with such values are rare. One of the most studied oxides to date as a photovoltaic active layer is the cuprous oxide Cu2O. Its band…
We have investigated the optimally doped tri-layer cuprate Bi$_2$Sr$_2$Ca$_2$Cu$_3$O$_{10+\delta}$ (Bi2223) by angle-resolved photoemission spectroscopy, and observed energy bands and Fermi surfaces originated from the outer and inner…
Characterizing intrinsic defects is an important step in evaluating materials for new optoelectronic device applications. For photomultipliers, suppressing dark currents is critical, but there exists a tradeoff between maximizing the band…
Photovoltaic materials facilitate the conversion of sunlight into electricity by harnessing the interaction between light and matter, offering an eco-friendly and cost-efficient energy solution. Combining data-driven approaches with static…
Tuning band gaps in two-dimensional (2D) materials is of great interest in the fundamental and practical aspects of contemporary material sciences. Recently, black phosphorus (BP) consisting of stacked layers of phosphorene was…
CdTe is one of the leading materials for low cost, high efficiency thin-film solar cells, because it has a high absorption coefficient and a nearly ideal band gap of 1.48 eV for solar cell according to the Shockley-Queisser limit. However,…