One of the most-important tools in modern science is the analysis of electromagnetic properties by spectroscopy. The various types of spectroscopy can be classified by the underlying type of interactions between energy and ...

Using first principles calculations based on density functional theory, we study the impact of hole doping on the magnetic and electronic properties of two dimensional PtS2. Although 2D PtS2 is intrinsically non-magnetic, ...

Owing to fully occupied orbitals, noble gases are considered to be chemically inert and to have limited effect on materials properties under standard conditions. However, using first-principles calculations, we demonstrate ...

Sodium and oxygen are prevalent impurities in kesterite solar cells. Both elements are known to strongly impact performance of the kesterite devices and can be connected to efficiency improvements seen after heat treatments. ...

Dispersion forces such as van der Waals forces between two microscopic particles, the Casimir-Polder forces between a particle and a macroscopic object, or the Casimir force between two dielectric objects are well studied ...

First-principles calculations have become a powerful tool to exclude the Edisonian approach in search of novel two-dimensional (2D) materials. However, no universal first-principles criteria to examine the realizability ...

The thermoelectric properties of 54 different group 4 half-Heusler (HH) alloys have been studied from first principles. Electronic transport was studied with density functional theory using hybrid functionals facilitated ...

This chapter describes the state of the art in computer simulations in the context of the development of high-efficiency solar cells. It discusses how one analyses by theoretical means the structural, electronic, and optical ...

The structural and optical properties of magnetron sputtered thin films of (ZnO)1−x(GaN)x deposited on zinc oxide, sapphire, and silicon oxide are studied as a function of strain accumulation and post‐deposition anneals ...

Last year, we reported a perturbative theory of the Casimir-Lifshitz torque between planar biaxially anisotropic materials in the retarded limit [Thiyam et al., Phys. Rev. Lett. 120, 131601 (2018)], which is applied here ...

Using first-principles calculations based on density functional theory, we study the magnetic and electronic properties of hole-doped two-dimensional InSe. Our simulations reveal that although 2D InSe is intrinsically ...

Thio-olivines such as (Fe,Mn)2(Si,Ge)S4 have been proposed as candidate earthabundant materials for single and multi-junction solar cells. In this work we present the first investigation of Mn2SiS4thin films prepared by ...

Band gap grading of Cu2ZnSn(S,Se)4 (CZTSSe) solar cells can be achieved by varying the Sr = [S]/([S] + [Se]) ratio in the absorber layer with depth. One approach is a two-step annealing process where the absorber is first ...

ZnO1−xYx with chalcogen element Y exhibits intriguing optoelectronic properties as the alloying strongly impacts the band-gap energy Eg(x). In this work, we analyze and compare the electronic structures and the dielectric ...