相关论文: Design Rules for Optimizing Quaternary Mixed-Metal…
The significant surge in energy use and escalating environmental concerns have sparked worldwide interest towards the study and implementation of solar cell technology. Perovskite solar cells (PSCs) have garnered remarkable attention as an…
Halide perovskites consist a class of materials under intense investigation due to their potential technological applications like solar cells, optoelectronic devices and catalysis. Recently we have studied using electronic band structure…
To enhance the activity of photocatalysts for hydrogen production and CO2 conversion, noble metal cocatalysts as electron traps and/or acceptors such as platinum or gold are usually utilized. This study hypothesizes that mixing elements…
We perform a thorough structural search with the minima hopping method (MHM) to explore low-energy structures of methylammonium lead iodide. By combining the MHM with a forcefield, we efficiently screen vast portions of the configurational…
The discovery of archetypal two-dimensional (2D) materials provides enormous opportunities in both fundamental breakthroughs and device applications, as evident by the research booming in graphene, atomically thin transition-metal…
Metal sulfides are emerging as an important class of materials for photocatalytic applications, because of their high photo responsive nature in the wide visible light range. CdS in this class of materials, have a direct band gap of 2.4 eV,…
Transition metal chromophores with earth-abundant transition metals are an important design target for their applications in lighting and non-toxic bioimaging, but their design is challenged by the scarcity of complexes that simultaneously…
Monolayer films of transition metal dichalcogenides (in particular, MoS2, MoSe2, WS2, and WSe2) can be considered as ideal systems for the studies of high-temperature electron-hole liquids. The quasi-two-dimensional nature of electrons and…
The recent development of devices based on novel nonlinear materials like chalcogenides (ChGs), silicon (Si) and other semi-conductors has revolutionized the field of nonlinear photonics [1,2,3]. Among the nonlinear effects observed in…
The esoteric importance of intermolecular hydrogen bonding interaction to design novel methylammonium trihalide organic-inorganic hybrid perovskite solar cell materials is uncovered, establishing the unified structure-property relationship…
Methylammonium lead iodide (CH3NH3PbI3) based solar cells have shown impressive power conversion efficiencies of above 20%. However, the microscopic mechanism of the high photovoltaic performance is yet to be fully understood. Particularly,…
Quaternary chalcogenide compositions have been broadly explored due to their promising potential for various optoelectronic applications. The band structure, density of states and optical properties of CuZn2InS4 and CuZn2GaS4 for kesterite…
Intrinsically low lattice thermal conductivity ($\kappa_l$) is a desired requirement in many crystalline solids such as thermal barrier coatings and thermoelectrics. Here, we design an advanced machine-learning (ML) model based on crystal…
There has been significant recent interest in the mechanics community to design structures that can either violate reciprocity, or exhibit elastic asymmetry or odd elasticity. While these properties are highly desirable to enable mechanical…
Chalcogenide perovskites are an emerging class of photovoltaic absorbers offering stable, lead-free structures and promising optoelectronic properties. To date, the literature on chalcogenide perovskites has focused primarily on fully…
Lead-free halide double perovskites with the formula of quaternary A$_2^+$B'B'$^{3+}$X$_6^-$ have recently attracted intense interest as alternatives to lead-halide-perovskite-based optoelectronic materials for their non-toxicity and…
The emergence of methyl-ammonium lead halide (MAPbX3) perovskites motivates the identification of unique properties giving rise to exceptional bulk transport properties, and identifying future materials with similar properties. Here, we…
Silicon materials play a key role in many technologically relevant fields, ranging from the electronic to the photovoltaic industry. A systematic search for silicon allotropes was performed by employing a modified ab initio minima hopping…
Cadmium telluride (CdTe), lead sulfide (PbS), and indium tin oxide (ITO) play crucial roles in various electronic applications where laser treatment enables precise modification of their distinctive electronic characteristics. This study…
Fully harnessing the vast design space enabled by metamaterials to control electromagnetic (EM) fields remains an open problem for researchers. Inverse-design techniques have shown to best exploit the degrees of freedom available in design,…