相关论文: Band-Gap Tunability in Anharmonic Perovskite-like …
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…
The polarized Raman spectra of orthorhombic RMnO3 series (R=La,Pr,Nd,Sm,Eu,Gd,Tb,Dy,Ho,Y) were studied at room temperature. The variation of phonon frequencies with R ionic radius rR as a whole confirms the commonly accepted Raman line…
Investigating the competition between ferroelectric ordering and quantum fluctuations is essential to tailor the desired functionalities of mixed ferroelectric and incipient ferroelectric systems, like, (Ba,Sr)TiO3 and (Eu,Ba)TiO3.…
Optical whispering gallery mode (WGM) resonators are a powerful and versatile tool used in many branches of science. Fine tuning of the central frequency and line width of individual resonances is however desirable in a number of…
We have implemented a generic method, based on the 2n+1 theorem within density functional perturbation theory, to calculate the anharmonic scattering coefficients among three phonons with arbitrary wavevectors. The method is used to study…
Phonon anharmonicity is ubiquitous in real materials and is crucial for understanding thermal properties and phase stability. In this work, we show that anharmonic phonon modes can be obtained by maximizing their vibration stability during…
Field-effect transistors (FETs) predominantly utilize electrons for signal processing in modern electronics. In contrast, phonon-based field-effect transistors (PFETs)-which employ phonons for active thermal management-remain markedly…
Recent band structure calculations have suggested the potential for band tuning in a chiral semiconductor, Ag$_3$AuTe$_2$, to zero upon application of negative strain. In this study, we report on the synthesis of polycrystalline…
Modulation of the grain boundary properties in thermoelectric materials that have thermally activated electrical conductivity is crucial in order to achieve high performance at low temperatures. In this work, we show directly that the…
The integration of GHz-frequency, high quality factor ($Q$), and electrically tunable acoustic resonators holds significant potential for advancing applications in quantum information technologies, microwave photonics, and reconfigurable RF…
Rutile TiO2 is a paradigmatic transition metal oxide with applications in optics, electronics, photocatalysis, etc., that are subject to pervasive electron-phonon interaction. To understand how energies of its electronic bands, and in…
Halide perovskite has attracted intense research interest owing to its multifaceted and versatile applications in optoelectronics. This intrigue is further fueled by their propensity to undergo intricate structural modifications under…
Barium zirconate (BaZrO$_3$) is one of the very few perovskites that is claimed to retain an average cubic structure down to \SI{0}{\K}, while being energetically very close to an antiferrodistortive phase obtained by condensation of a soft…
In ultrawide bandgap (UWBG) nitride and oxide semiconductors, increased bandgap (Eg) correlates with greater ionicity and strong electron-phonon coupling. This limits mobility through polar optical phonon scattering, localizes carriers via…
Designing molecular organic semiconductors with distinct frontier orbitals is key for the development of devices with desirable properties. Generating defined organic nanostructures with atomic precision can be accomplished by on-surface…
The nature of superconductivity in the dilute semiconductor SrTiO$_3$ has remained an open question for more than 50 years. The extremely low carrier densities ($10^{18}$ - $10^{20}$ cm$^{-3}$) at which superconductivity occurs suggests an…
Topological materials have been discovered so far largely by searching for existing compounds in crystallographic databases, but there are potentially new topological materials with desirable features that have not been synthesized. One of…
This paper comparatively investigates the structural and electronic properties of hybrid perovskites MAPbBr$_x$I$_{1-x}$ and SbH$_4$PbBr$_x$I$_{1-x}$ by means of DFT-based calculations. The main aim is to check if the increase in band gap…
Hybrid organic-inorganic semiconductors feature complex lattice dynamics due to the ionic character of the crystal and the softness arising from non-covalent bonds between molecular moieties and the inorganic network. Here we establish that…
We have witnessed a wide range of theoretical as well as experimental investigations to envisage external stimuli induced changes in electronic, optical, and magnetic properties in the metal organic complexes, while hybrid perovskites have…