Related papers: Electronic and optical properties of computational…
Recent advances in experimental techniques and computational methods have significantly expanded the family of alkali antimonides, a class of semiconducting materials used as photocathodes in particle accelerators, unveiling new crystal…
In the search for novel materials for vacuum electron sources, multi-alkali antimonides and in particular sodium-potassium-antimonides have been recently regarded as especially promising due to their favorable electronic and optical…
A recent study has established the Na$_2$KSb(Cs) photocathode as a highly efficient emitter of spin-polarized electrons. However, the electronic structure of alkali antimonides remains poorly understood. In this work, we report the first…
Alkali-metal antimonides, especially cesium-potassium-antimonide (CsK2Sb), are strong candidates for next-generation photocathodes in linear accelerators due to their low work-function, fast response, high quantum yield, and ability to…
This study presents a comprehensive first-principles investigation of the optoelectronic and thermoelectric properties of aluminum antimonide (AlSb) in its cubic (F-43m) and hexagonal (P63mc) phases. Structural optimization was performed…
First-principles methods have recently established themselves in the field of photocathode research to provide microscopic, quantum-mechanical characterization of relevant materials for electron sources. While most of the existing studies…
The electronic band structure of Na$_{2}$KSb was studied by a combination of low-energy photoemission spectroscopy and density functional theory (DFT) calculations. The optical and photoemission quantum efficiency (QE) spectra, along with…
Multi-alkali antimonides (MAAs) are promising materials for vacuum electron sources. While sodium-based MAAs have demonstrated superior characteristics for ultrabright electron sources, their synthesis remains challenging, often resulting…
New spin-dependent photoemission properties of alkali antimonide semiconductor cathodes are predicted based on the detected optical spin orientation effect and DFT band structure calculations. Using these results, the Na$_2$KSb/Cs$_3$Sb…
We present a comprehensive first-principles investigation of the electronic and optical properties of CsK2Sb, a semiconducting material for ultra-bright electron sources for particle accelerators. Our study, based on density-fuctional…
Using first-principles density functional theory calculations, we investigate a family of stable two-dimensional crystals with chemical formula $A_2B_2$, where $A$ and $B$ belong to groups IV and V, respectively ($A$ = C, Si, Ge, Sn, Pb;…
NaSbS2 is a semiconductor that was recently shown to have remarkable efficacy as a solar absorber indicating efficient charge collection even in defected material. We report first principles calculations of properties that show (1) an…
The electronic structure of Na2Ti2Sb2O, a parent compound of the newly discovered titanium-based oxypnictide superconductors, is studied by photon energy and polarization dependent angle-resolved photoemission spectroscopy (ARPES). The…
Alkali antimonide semiconductor photocathodes provide a promising platform for the generation of high brightness electron beams, which are necessary for the development of cutting-edge probes including x-ray free electron lasers and…
According to previous interpretations of experimental data, sodium-scandium double-cation borohydride NaSc(BH$_4$)$_4$ crystallizes in the crystallographic space group $Cmcm$ where each sodium (scandium) atom is surrounded by six scandium…
First-principles calculations using the plane-wave pseudopotential method within the generalized gradient approximation method were performed to study the pressure dependence of the structural, elastic, electronic and optical properties for…
This study presents a first principles investigation of the structural, thermodynamic, electronic, optical and thermoelectric properties of aluminum antimonide (AlSb) in its cubic (F-43m) and hexagonal (P63mc) phases. Both structures are…
This study presents a comprehensive numerical analysis of a quantum-dot-engineered heterostructure, PbS:$Yb^{3+},Er^{3+}$/CuBiO, optimized for water splitting applications. Using density functional theory (DFT) coupled with machine…
The crystal structure, superconducting properties, and electronic structure of a novel superconducting 122-type antimonide, BaPt$_2$Sb$_2$, have been investigated by measurements of powder X-ray diffraction patterns, electrical resistivity,…
This study presents a refined approach to computing the electronic structure of indium antimonide (InSb) using advanced \textit{ab initio} techniques with the In and Sb $4d^{10}$ semicore electrons included in the valence states. These…