Related papers: Ab-initio study of the effect of bromide mixing in…
Electric force microscopy was used to record the light-dependent impedance spectrum and the probe transient photoconductivity of a film of butylammonium lead iodide, BA$_{2}$PbI$_{4}$, a 2D Ruddlesden--Popper perovskite semiconductor. The…
Understanding the atomic structure and structural instability of organic-inorganic hybrid perovskites is the key to appreciate their remarkable photoelectric properties and failure mechanism. Here, using low-dose imaging technique by…
First Principles calculations are performed on the cubic bulk and its (001) surface of CsPbBr3 to reveal its electronic and optoelectronic properties. Various calculation schemes like GGA, GGA+SOC and the highly accurate modified Becke…
Paper offers a low-cost and widely available substrate for electronics. It posses alternative characteristics to silicon, as it shows low density and high-flexibility, together with biodegradability. Solution processable materials, such as…
Organic semiconductors possess an intrinsic energetic disorder characteristic, which holds an exceptionally important role for understanding organic photovoltaic (OPV) operation and future optimization. We performed illumination intensity…
Filling the large voids in the crystal structure of the skutterudite CoSb$_3$ with rattler atoms $R$ provides an avenue for both increasing carrier concentration and disrupting lattice heat transport, leading to impressive thermoelectric…
This paper presents a multiscale approach to evaluate perovskite solar cell performance which determines material properties at the atomistic scale with first-principles calculations, and applies them in macro-scale device models. This work…
Electronic band structure and optical properties of zinc monochalcogenides with zinc-blende- and wurtzite-type structures were studied using the ab initio density functional method within the LDA, GGA, and LDA+U approaches. Calculations of…
CH3NH3PbI3 perovskite is nowadays amongst the most promising photovoltaic materials for energy conversion. We have studied by ab-initio calculations, using several levels of approximation - namely density functional theory including…
Direct comparison between perovskite-structured hybrid organic-inorganic - methyl ammonium lead bromide (MAPbBr3) and all-inorganic cesium lead bromide (CsPbBr3), allows identifying possible fundamental differences in their structural,…
In this work, we have investigated the precursor effects to superconductivity in BaPb$_{0.75}$Bi$_{0.25}$O$_3$ using temperature dependent resistivity, x-ray diffraction technique and photoemission spectroscopy. The present compound…
Using projector augmented wave approach within the generalized gradient approximation, we have studied the structural property and electronic structure of ZrB12. The calculated lattice constants and bulk modulus are in good agreement with…
Using angle-resolved photoemission spectroscopy (ARPES), we studied bulk and surface electronic band structures of narrow-gap semiconductor lead telluride (PbTe) thin films grown by molecular beam epitaxy both perpendicular and parallel to…
We present a physics based multiscale materials-to-systems model for polycrystalline $PbSe$ photodetectors that connects fundamental material properties to circuit level performance metrics. From experimentally observed film structures and…
We employ first-principles calculations to investigate the ferroelectric properties and the bulk photovoltaic effect (BPVE) of antimony sulfur iodide (SbSI). The BPVE enables direct sunlight-to-electricity conversion in homogeneous…
The 2D/3D construction of hybrid perovskite interfaces is gaining increasing attention due to their enhanced stability towards degradation without compromising the corresponding solar cell efficiency. Much of it is due to the interfacial…
We report the first doping of crystalline methylammonium lead bromide (MAPbBr$_3$) perovskite thin-films with CdSe/CdZnS core/shell quantum dots (QDs), using a soft-chemistry method that preserves their high quantum yield and other…
As a prototypical Mott insulator with ferromagnetic ordering, YTiO3 (YTO) is of great interest in the study of strong electron correlation effects and orbital ordering. Here we report the first molecular beam epitaxy (MBE) growth of YTO…
Moving beyond traditional 2D materials is now desirable to have switching capabilities (e.g., transistors). Here we propose using borophene because, as we will show in this letter, obtaining regions of the electronic bandstructure which act…
The extended carrier lifetime in hybrid halide perovskites was attributed to a quasi-indirect band gap that arises due to Rashba splitting in both conduction and valence band edges. In this paper, we present results for an effective…