相关论文: Design Rules for Optimizing Quaternary Mixed-Metal…

We report first-principles calculations, within density functional theory, on the lead halide compounds PbCl2, PbBr2, and CH3NH3PbBr3-xClx, taking into account spin-orbit coupling. We show that, when the modified Becke-Johnson exchange…

With the rapid advancement of photovoltaic science, there has been an increasing focus on the development of environment-friendly and structurally advanced perovskite solar cells (PSCs). In this context, this study investigates an…

Lead-halide perovskites are a promising material platform as semiconductors in next-generation solar cells because of their solution processability, defect tolerance, and tunable optoelectronic properties. While iodide-bromide perovskite…

Understanding and controlling the energy level alignment at interfaces between lead halide perovskites and electron transport layers is crucial for optimizing charge extraction by minimizing recombination losses in high-efficiency…

The rapid rise of artificial intelligence, and in-memory computing has reinvigorated research on scalable, energy-efficient, and reconfigurable photonic hardware. Non-volatile phase-change materials (PCMs) are attractive, as they offer…

Quasi-one-dimensional (Q-1D) van der Waals chalcohalides have emerged as promising materials for advanced energy applications, combining tunable optoelectronic properties and composed by earth-abundant and non-toxic elements. However, their…

Cesium based halide perovskites, such as CsPbI3 and CsSnI3, have emerged as exceptional candidates for next generation photovoltaic and optoelectronic technologies, but their practical application is limited by temperature dependent phase…

We systematically investigate the electronic structure and magnetic properties of two dimensional (2D) MPX$_3$ (M= V, Cr, Mn, Fe, Co, Ni, Cu, Zn, and X = S, Se, Te) transition metal chacogenophosphates to examine their potential role as…

Metal halides, particularly MX and MX$_2$ compounds (where M represents metal elements and X = F, Cl, Br, I), have attracted significant interest due to their diverse electronic and optoelectronic properties. However, a comprehensive…

The electronic properties of ABX3 (A = Cs, CH3NH3, NH2CHNH2; B = Sn, Pb; X = Cl, Br, I) type compounds in the cubic phase are systematically studied using the first-principles calculations. We find that these compounds have direct band gaps…

Methylammonium lead trihalide perovskite solar cells (CH3NH3PbY3, where Y = I(3-x)Brx=1-3, I(3-x)Clx=1-3, Br(3-x)Cl x=1-3, and IBrCl) are photonic semiconductors. Researches on various fundamental and technological aspects of these…

The lead-free double perovskite material (viz. Cs$_2$AgBiCl$_6$) has emerged as an efficient and environmentally friendly alternative to lead halide perovskites. To make Cs$_2$AgBiCl$_6$ optically active in the visible region of solar…

The hybrid halide perovskite CH3NH3PbI3 exhibits a complex structural behaviour, with successive transitions between orthorhombic, tetragonal and cubic polymorphs at ca. 165 K and 327 K. Herein we report first-principles lattice dynamics…

Chalcogenide phase-change materials (PCMs) offer new paradigms for programmable photonic integrated circuits (PICs) thanks to their zero static energy and significant refractive index contrast. However, prototypical PCMs, such as GeSbTe…

Lateral heterostructures of 2D transition metal dichalcogenide offer a powerful platform to investigate photonic and electronic phenomena at atomically sharp interfaces. However, their controlled engineering, including tuning lateral domain…

Machine Learning (ML) plays an increasingly important role in the discovery and design of new materials. In this paper, we demonstrate the potential of ML for materials research using hard-magnetic phases as an illustrative case. We build…

Lead-free halide double perovskites are promising alternatives to Pb-based semiconductors, but their discovery is challenging because structural formability, thermodynamic stability, band-gap placement, optical-transition strength,…

Methylammonium lead iodide perovskite has revolutionized the field of third generation solid-state solar cells leading to simple solar cell structures1 and certified efficiencies up to 20.1%. Recently the peculiar light harvesting…

In an expansion of a previous study [1], we apply inverse design methods to produce two-dimensional plasma metamaterial devices with realistic plasma elements which incorporate quartz envelopes, collisionality (loss), non-uniform density…

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…