相关论文: Band-Gap Tunability in Anharmonic Perovskite-like …
Anharmonic atomic motions can strongly influence the optoelectronic properties of materials but how these effects are connected to the underlying phonon band structure is not understood well. We investigate how the electronic band gap is…
Silver chalcohalide antiperovskites (CAP), Ag$_{3}$XY (X = S, Se; Y = Br, I), are a family of highly anharmonic inorganic compounds with great potential for energy applications. However, a substantial and unresolved discrepancy exists…
Tunability of coherent coupling between fundamental excitations is an important prerequisite for expanding their functionality in hybrid quantum systems. In hybrid magnonics, the dipolar interaction between magnon and photon usually…
Anharmonicity and local disorder (polymorphism) are ubiquitous in perovskite physics, inducing various phenomena observed in scattering and spectroscopy experiments. Several of these phenomena still lack interpretation from first-principles…
We develop a first-principles approach for the treatment of vibronic interactions in solids that overcomes the main limitations of state-of-the-art electron-phonon coupling formalisms. In particular, anharmonic effects in the nuclear…
Despite extensive research interests in perovskite oxides, low energy consumption, non-destructive and maneuverable methods for phase transition in perovskite oxides are still the under its exploration, and the underlying mechanisms remain…
Amongst the X(Sn,Pb)Y$_3$ perovskites currently under scrutiny for their photovoltaic applications, the cubic B-$\alpha$ phase of CsSnI$_3$ is arguably the best characterized experimentally. Yet, according to the standard harmonic theory of…
The role of data in modern materials science becomes more valuable and accurate when effects such as electron-phonon coupling and anharmonicity are included, providing a more realistic representation of finite-temperature material behavior.…
We investigate the influence of three- and four-phonon scattering, perturbative anharmonic phonon renormalization, and off-diagonal terms of coherent phonons on the thermal conductivity of CsPbBr3 phase change perovskite, by using advanced…
Hybrid organolead perovskites (HOP) have started to establish themselves in the field of photovoltaics, mainly due to their great optoelectronic properties and steadily improving solar cell efficiency. Study of the lattice dynamics is key…
The coherence of collective modes, such as phonons, and their modulation of the electronic states are long sought in complex systems, which is a cross-cutting issue in photovoltaics and quantum electronics. In photovoltaic cells and lasers…
Phonon polaritons are promising for infrared applications due to a strong light-matter coupling and subwavelength energy confinement they offer. Yet, the spectral narrowness of the phonon bands and difficulty to tune the phonon polariton…
Tuning the thermal transport properties of hybrid halide perovskites is critical for their applications in optoelectronics, thermoelectrics, and photovoltaics. Here, we demonstrate an effective strategy to modulate the thermal transport…
Understanding the phase behavior of mixed-cation halide perovskites is critical for optimizing their structural stability and optoelectronic performance. Here, we map the phase diagram of MA$_{1-x}$FA$_x$PbI$_3$ using a machine-learned…
We conduct first-principles theoretical studies to investigate the temperature-dependent phonon properties of orthorhombic SrZrO$_3$ (SZO) perovskite. Our calculations include the quasiharmonic approximation, in which we explored mode…
We investigate phonon transport in perovskite strontium titanate (SrTiO3) which is stable above its phase transition temperature (~105 K) by using first-principles molecular dynamics and anharmonic lattice dynamics. Unlike conventional…
Phonons, quantized vibrations of the atomic lattice, are fundamental to understanding thermal transport, structural stability, and phase behavior in crystalline solids. Despite advances in computational materials science, most predictions…
We explore a novel coupling mechanism of electrons with the transverse optical (TO) phonon branch in a regime when the TO mode becomes highly anharmonic and drives the ferroelectric phase transition. We show that this anharmonicity, which…
Polar heterogeneous photocatalysts were shown to lead to enhanced charge-carrier separation that results in superior activity for example for photocatalytic water splitting. Promising photocatalyst materials such as oxynitrides can be…
$\beta-Ga_2O_3$ is a promising material candidate for next-generation high power devices even as its low thermal conductivity ($\kappa$) limits utilization due to an inability to sufficiently dissipate heat. Despite its importance, a…