相关论文: Band-Gap Tunability in Anharmonic Perovskite-like …
Achieving control over the transport properties of charge-carriers is a crucial aspect of realizing high-performance electronic materials. In metal-halide perovskites, which offer convenient manufacturing traits and tunability for certain…
On the basis of the self-consistent phonon theory and the special displacement method, we develop an approach for the treatment of anharmonicity in solids. We show that this approach enables the efficient calculation of…
SrPt3P has recently been reported to exhibit superconductivity with Tc = 8.4 K. To explore its superconducting mechanism, we have performed electron and phonon band calculations based on the density functional theory, and found that the…
Cubic boron arsenide (BAs) is a promising semiconductor for next-generation electronics due to its outstanding ambipolar mobility and thermal conductivity, the latter of which is attributed to the suppression of three-phonon scattering.…
Hybrid organic-inorganic perovskites (HOIPs) have recently emerged as highly promising solution-processable materials for photovoltaic (PV) and other optoelectronic devices. HOIPs represent a broad family of materials with properties highly…
Understanding and simulating the thermodynamic and dynamical properties of materials affected by strong ionic anharmonicity is a central challenge in material science. Much interest is in material displaying critical displacive behaviour,…
Topological polaritons characterized by light-matter interactions have become a pivotal platform in exploring new topological phases of matter. Recent theoretical advances unveiled a novel mechanism for tuning topological phases of…
The wide band gap semiconductor \b{eta}-Ga2O3 shows promise for applications in high-power and high-temperature electronics. The phonons of \b{eta}-Ga2O3 play a crucial role in determining its important material characteristics for these…
Strong light-matter interaction enriches topological photonics by dressing light with matter, which provides the possibility to realize tuneable topological devices with immunity to defects. Topological exciton polaritons, half-light…
Phonons play a central role in fundamental solid-state phenomena, including superconductivity, Raman scattering, and symmetry-breaking phases. Harnessing phonons to control these effects and enable quantum technologies is therefore of great…
Halide perovskite (HP) semiconductors exhibit unique strong coupling between the electronic and structural dynamics. The high-temperature cubic phase of HPs is known to be entropically stabilized, with imaginary frequencies in the…
Structural phase transitions and soft phonon modes pose a longstanding challenge to computing electron-phonon (e-ph) interactions in strongly anharmonic crystals. Here we develop a first-principles approach to compute e-ph scattering and…
Multifunctionality as a paradigm requires materials exhibiting multiple superior properties. Integrating second-order optical nonlinearity and large bandgap with piezoelectricity could, for example, enable broadband, strain-tunable…
Lattice vibrations in CH$_3$NH$_3$PbI$_3$ are strongly interacting, with double well instabilities present at the Brillouin zone boundary. Analysis within a first-principles lattice dynamics framework reveals anharmonic potentials with…
\ni We develop a simple method to study the zero-point and thermally renormalized electron energy $\varepsilon_{\mathbf{k}n}(T)$ for $\mathbf{k}n$ the conduction band minimum or valence maximum in polar semiconductors. We use the adiabatic…
The strong coupling between photons and phonons in polar materials gives rise to phonon-polaritons that encapsulate a wealth of physical information, offering crucial tools for the ultrafast terahertz sources and the topological engineering…
Wide band gap materials are particularly relevant at high temperatures. The band gap shrinkage at higher temperatures prevents device applications with narrow band gap semiconductors. Considering $\alpha$-phase strontium cyanurate as a…
Antiperovskite derivatives have emerged as promising candidates for optoelectronic applications. However, due to the significant computational cost, their excitonic and polaronic properties remain underexplored despite being critical for…
Metal-halide perovskites are promising materials for future optoelectronic applications. One intriguing property, important for many applications, is the tunability of the band gap via compositional engineering. While experimental reports…
Phonon polaritons (PhPs) (light coupled to lattice vibrations) in the highly anisotropic polar layered material molybdenum trioxide (\alpha-MoO_3) are currently the focus of intense research efforts due to their extreme subwavelength field…