Related papers: Surface phase diagram of CsSnI$_3$ from first-prin…
The topological Weyl semimetal CaSn3, belonging to the AuCu3 type cubic structure, is an important electronic system to investigate both from the point of view of fundamental physics and prospective applications. In this work, we have…
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…
Optoelectronic micro- and nanostructures have a vast parameter space to explore for modification and optimisation of their functional performance. This paper reports on a data-led approach using high-throughput single nanostructure…
Chalcogenide perovskites have emerged as promising lead free materials for photovoltaic and thermoelectric applications. Among them, BaZrS3 has attracted particular attention due to its thermal and chemical stability, favorable…
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…
By using first-principles methods based on density functional theory we revisited the zero-temperature phase diagram of stoichiometric SrCoO3, a ferromagnetic metallic perovskite that undergoes significant structural, electronic, and…
Perovskite solar cells (PSCs) with superior performance have been recognized as a potential candidate in photovoltaic technologies. However, the defects in active perovskite layer induce non-radiative recombination which restricts the…
For the purpose of elucidating the gas sensing mechanism of SnO$_2$ for NO and NO$_2$ gases, we calculate the phase diagram of SnO$_2$(110) surface in contact with an O$_2$ and NO gas environment by means of {\it ab initio} thermodynamic…
The electronic structure, stability, electron phonon coupling and superconductivity of the non-oxide perovskite MgCNi$_3$ are studied using density functional calculations. The band structure is dominated by a Ni $d$ derived density of…
Tin sulfides SnxSy are important class of materials that are actively investigated as novel photovoltaic and water splitting materials. First-principles evolutionary crystal structure search is performed with the goal of constructing the…
We present the results of first-principles calculations on two possible terminations of the (001) surfaces of SrTiO3 (STO), BaTiO3 (BTO), and PbTiO3 (PTO) perovskite crystals. Atomic structure and the electronic configurations were…
The relative thermodynamic stability of surface reconstructions including vacancies, adatoms and additional layers on both CaO and MnO$_{2}$ terminations is calculated to predict the surface phase diagram of…
Workbench-size particle accelerators, enabled by Nb3Sn-based superconducting radio-frequency (SRF) cavities, hold the potential of driving scientific discovery by offering a widely accessible and affordable source of high-energy electrons…
Perovskites are mixed oxides with the general formula ABO3. Many different compositions have been found to be possible and their number is growing rapidly due to their characteristics that make them ideal for various applications, such as…
Understanding and controlling the energy level alignment at interfaces between lead halide perovskites and electron transport layers is crucial for optimizing charge extraction by minimizing recombination losses in high-efficiency…
We present a detailed first-principles DFT study of the equation of state (EOS), energy-optimized geometries, phase stabilities and electronic properties of bulk crystalline Cu3N, CuN and CuN2 in a set of twenty different structural phases.…
Iodide elpasolites (or double perovskites, A2B'B"I6, B' = M+, B" = M3+) are predicted to be promising alternatives to lead-based perovskite semiconductors for photovoltaic and optoelectronic applications, but no iodide elpasolite has ever…
First-principles surface phase diagrams reveal that epitaxial monolayer graphene films on the Si side of 3C-SiC(111) can exist as thermodynamically stable phases in a narrow range of experimentally controllable conditions, defining a path…
We consider a reconfigurable intelligent surface (RIS) that can implement a phase rotation continuously over the whole surface rather than via a finite number of discrete elements. Such an RIS can be considered a design for future systems…
Inorganic halide perovskite \ce{Cs(Rb)PbI3} has attracted significant research interest in the application of light-absorbing material of perovskite solar cells (PSCs). Although there have been extensive studies on structural and electronic…