Related papers: Use of local density approximation within range se…
Two-dimensional (2D) perovskites show higher stability in comparison to their three-dimensional (3D) counterparts. Therefore, 2D perovskites have invoked remarkable attention in basic understanding of their physical properties and…
SnS2 stands out as a highly promising two-dimensional material with significant potential for applications in the field of electronics. Numerous attempts have been undertaken to modulate the physical properties of SnS2 by doping with…
Bulk n-type SrTiO3 (STO) has long been known to possess a superconducting ground state at an exceptionally dilute carrier density. This has raised questions about the applicability of the BCS-Eliashberg paradigm with its underlying…
We fabricated high-mobility {\delta}-doped structures in SrTiO3 thin films in order to investigate the low temperature electronic transport properties of confined carriers in this system. An enhancement of the electron mobility above the…
Tin fluoride (SnF2) is an indispensable additive for high-efficiency Pb-Sn perovskite solar cells (PSCs). However, the spatial distribution of SnF2 in the perovskite absorber is seldom investigated while essential for a comprehensive…
We theoretically investigate Sn(II) phosphates as optoelectronic materials using first principles calculations. We focus on known prototype materials Sn$_n$P$_2$O$_{5+n}$ (n=2, 3, 4, 5) and a previously unreported compound, SnP$_2$O$_6$…
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…
Using density functional theory (DFT) within the local density approximation (LDA), we calculate the physical and electronic properties of PbTiO3 (PTO) and a series of hypothetical compounds PbTiO3-xSx x = 0.2, 0.25, 0.33, 0.5, 1, 2, and 3…
TiO$_2$ anatase has its significant importance in energy and environmental research. However, the major drawback of this immensely popular semi-conductor is its large bandgap of 3.2 eV. Several non-metals have been doped experimentally for…
SCAPS 1-D was used for the simulation of lead-free environmentally benign methylammonium tin-iodide (CH3NH3SnI3) based solar cell. Indium sulphide (In2S3) was utilized as the electron transport layer (ETL) for its high carrier mobility and…
CsPbI3 has recently received tremendous attention as a possible absorber of perovskite solar cells (PSCs). However, CsPbI3-based PSCs have yet to achieve the high performance of the hybrid PSCs. In this work, we performed a density…
Monolayer films of FeSe grown on SrTiO$_3$ substrates are electron doped relative to bulk and exhibit a significantly higher superconducting transition temperatures. We present density functional calculations and a modified Schottky model…
Compared to first principles studies like DFT (physically accurate, computationally expensive), the TB approach allows the disentanglement of the region of interest, to wit the fermi level. This allows the creation of simplified, highly…
The band gap of SrTiO$_{3}$ retards its photocatalytic application. Regardless narrowing the band gap of the anion doped SrTiO$_{3}$, the anion doping structures have low photoconversion efficiency. The co-cation dopings are used to modify…
Surfaces and interfaces offer new possibilities for tailoring the many-body interactions that dominate the electrical and thermal properties of transition metal oxides. Here, we use the prototypical two-dimensional electron liquid (2DEL) at…
The electronic, thermal, magnetic and optical properties of BN-codoped strontium oxide (SrO) monolayers are studied taking into account the interaction effects between the B and the N dopant atoms. The indirect band gap of a pure two…
We investigate the possibility of multi-band superconductivity in SrTiO$_{3}$ films and interfaces using a two-dimensional two-band model. In the undoped compound, one of the bands is occupied whereas the other is empty. As the chemical…
Metal-insulator transition materials such as NbO2 have generated much excitement in recent years for their potential applications in computing and sensing. NbO2 has generated considerable debate over the nature of the phase transition, and…
Doping is one of the most common strategies for improving the photocatalytic and solar energy conversion properties of TiO$_2$, hence an accurate theoretical description of the electronic and optical properties of doped TiO$_2$ is of both…
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…