相关论文: Metal-free perovskites for non-linear optical mate…
Metal halide perovskites possess desirable optical, material, and electrical properties which have had substantial impact on next-generation optoelectronics. However, given the toxicity of lead, alternative lead-free perovskite…
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,…
Organic-inorganic halide perovskites, especially methylammonium lead halide, have recently led to a remarkable breakthrough in photovoltaic devices. However, due to the environmental and stability concerns of the heavy metal, lead, in these…
Two critical limitations of organic-inorganic lead halide perovskite materials for solar cells are their poor stability in humid environments and inclusion of toxic lead. In this study, high-throughput density functional theory (DFT)…
Lead halide perovskite solar cells have recently emerged as a very promising photovoltaic technology due to their excellent power conversion efficiencies; however, the toxicity of lead and the poor stability of perovskite materials remain…
The band topology of magnetic semimetals is of interest both from the fundamental science point of view and with respect to potential spintronics and memory applications. Unfortunately, only a handful of suitable topological semimetals with…
Lead poisoning and notorious ambient instability in lead-based halide perovskites pave the way for the exploration of alternative materials for affordable and efficient solar cell fabrication. An important prerequisite to this end is the…
Perovskite oxides containing transition metals are promising materials in a wide range of electronic and electrochemical applications. However, neither their work function values nor an understanding of their work function physics have been…
Over decades, guided by the anionic group theory, the majority work has been focused on the anionic-moiety of a nonlinear optical material, however, the property guided structure modification and design on the cationic-moiety has long been…
The vacancy-ordered double perovskites (VODP) are emerging materials for the renewable energy because of their extraordinary stability. In the present work, we have addressed the structural, electronic and optical properties of the…
Nonlinear optical (NLO) phenomena such as harmonic generation, Kerr, and Pockels effects are of great technological importance for lasers, frequency converters, modulators, switches, etc. Recently, two-dimensional (2D) materials have drawn…
Materials based on the cubic perovskite unit cell continue to provide the basis for technologically important materials with two notable recent examples being lead-based relaxor piezoelectrics and lead-based organic-inorganic halide…
Understanding the structural and magnetic properties in layered hybrid organic-inorganic metal halide perovskites (HOIPs) is key for their design and integration in spin-electronic devices. Here, we have conducted a systematic study on ten…
Hybrid two-dimensional perovskites hold considerable promise as semiconductors for a wide range of optoelectronic applications. Many efforts are addressed to exploit the potential of these materials by tailoring their characteristics. In…
Metal halide perovskites (MHPs) are low-temperature processable hybrid semiconductor materials with exceptional performances that are revolutionizing the field of optoelectronic devices. Despite their great potential, commercial deployment…
Hybrid halide perovskites are currently under intense investigation due to their potential applications in optoelectronics and solar cells. Among them, MAPbI$_3$ where MA stands for the methylammonium cation, exhibits ideal properties for…
Emergence of inorganic metal halide perovskites as multifunctional optoelectronic materials are due to their exceptional tunability in optoelectronic properties. This study sought to enhance the physical and mechanical properties of…
Using the full-potential linearized-augmented-plane-wave (FLAPW) method, we have analyzed systematically the trends in the structural and electronic properties of the 3d and 4d transition-metal oxides SrMO_3 (M = Ti, V, Zr and Nb). The…
Low-dimensional organic-inorganic perovskites synergize the virtues of two unique classes of materials featuring intriguing possibilities for next-generation optoelectronics: they offer tailorable building blocks for atomically thin,…
Quaternary mixed-metal chalcohalides (Sn$_2$BCh$_2$X$_3$) are emerging as promising lead-free perovskite-inspired photovoltaic absorbers. Motivated by recent developments of a first Sn$_2$BCh$_2$X$_3$-based device, we used density…