相关论文: Hot carrier distribution engineering by alloying: …
High-entropy materials (HEMs) have recently emerged as a significant category of materials, offering highly tunable properties. However, the scarcity of HEM data in existing density functional theory (DFT) databases, primarily due to…
In band-like semiconductors, charge carriers form a thermal energy distribution rapidly after optical excitation. In hybrid lead halide perovskites, the cooling of such thermal carrier distributions occurs on timescales of ~300 fs via…
Unlike covalent two-dimensional (2D) materials like graphene, 2D metals have non-layered structures due to their non-directional, metallic bonding. While experiments on 2D metals are still scarce and challenging, density-functional theory…
Our study introduces a Generative AI method that employs a cooling-guided diffusion model to optimize the layout of battery cells, a crucial step for enhancing the cooling performance and efficiency of battery thermal management systems.…
In conventional solar cells, photogenerated carriers lose part of their energy before they can be extracted to make electricity. The aim of hot-carrier solar cells is to extract the carriers before this energy loss, thereby turning more…
The metallurgy and materials communities have long known and exploited fundamental links between chemical and structural ordering in metallic solids and their mechanical properties. The highest reported strength achievable through the…
The distribution of local charge excesses (DLC) in metallic alloys, previously obtained as a result of the analysis of order N electronic structure calculations, is derived from a variational principle. A phenomenological Charge Excess…
Novel intrinsic two-dimensional materials have attracted many researchers' attention. The unusual transport and optical properties of these materials originate mainly from triangular lattices (TLs). Therefore, the application of energy…
Interest in high entropy alloy thermoelectric materials is predicated on achieving ultralow lattice thermal conductivity $\kappa\sub{L}$ through large compositional disorder. However, here we show that for a given mechanism, such as mass…
While methods based on density-functional perturbation theory have dramatically improved our understanding of electron-phonon contributions to transport in materials, methods for accurately capturing electron-electron scattering relevant to…
We introduce a system-independent method to derive effective atomic C$_6$ coefficients and polarizabilities in molecules and materials purely from charge population analysis. This enables the use of dispersion-correction schemes in…
Hot electrons and holes generated from the decay of localized surface plasmons (LSPs) in aluminum nanostructures have significant potential for applications in photocatalysis, photodetection and other optoelectronic devices. Here, we…
Multi-principal element alloys open large composition spaces for alloy development. The large compositional space necessitates rapid synthesis and characterization to identify promising materials, as well as predictive strategies for alloy…
In this chapter, the physisorption of hydrogen molecules in porous materials as possible hydrogen storage systems has been reviewed. Owing to the weak interaction between H2 molecules and the adsorbent, high storage capacities are typically…
The development of machine learning sheds new light on the problem of statistical thermodynamics in multicomponent alloys. However, a data-driven approach to construct the effective Hamiltonian requires sufficiently large data sets, which…
The electronic, structural, optical, and thermoelectric properties of the Cs2O cubic structure have been investigated using density functional theory (DFT). The calculations utilize a full relativistic version of the full-potential…
Exchange interactions are a manifestation of the quantum mechanical nature of the electrons and play a key role in predicting the properties of materials from first principles. In density functional theory (DFT), a widely used approximation…
Hot carriers, inheriting excess kinetic energy from high-energy photons, underpin numerous optoelectronic applications involving non-equilibrium transport processes. Current research on hot carriers has predominantly focused on inorganic…
This article is part-I of a review of density-functional theory (DFT) that is the most widely used method for calculating electronic structure of materials. The accuracy and ease of numerical implementation of DFT methods has resulted in…
Radiative heat transfer is of great interest from a fundamental point of view and for energy harvesting applications. This is a material dependent phenomenon where confined plasmonic excitations, hyperbolicity and other properties can be…