相关论文: Accelerated Screening of Ternary Chalcogenides for…
Expanding the library of known inorganic materials with functional electronic or magnetic behavior is a longstanding goal in condensed matter physics and materials science. Recently, the transition metal chalchogenides including selenium…
Ternary chalcogenides have been of recent investigation for applications in photovoltaic and thermoelectric devices. We study the structural, electronic, optical, and thermoelectric properties of nine ternary chalcogenides, NaAX$_{2}$,…
We report a comprehensive first-principles study of the relative stability of the various possible crystal structures, and the electronic and optical properties of ternary alkali metal chalcogenides ACuX (A= Na/K and X= S/Se/Te) compounds…
The high-throughput (HT) computational method is a useful tool to screen high performance functional materials. In this work, using the deformation potential method under the single band model, we evaluate the carrier relaxation time and…
With advances in exfoliation and synthetic techniques, atomically thin films of semiconducting transition metal dichalcogenides have recently been isolated and characterized. Their two-dimensional structure, coupled with a direct band gap…
The development of new high dielectric materials is essential for advancement in modern electronics. Oxides are generally regarded as the most promising class of high dielectric materials for industrial applications as they possess both…
Wide band gap semiconductors are essential for today's electronic devices and energy applications due to their high optical transparency, as well as controllable carrier concentration and electrical conductivity. There are many categories…
2D quantum confined hybrid materials are of great interest from a solid state physics standpoint because of the rich multibody phenomena hosted, their tunability and easy synthesis allowing to create material libraries. In addition, from a…
Chalcogenide glasses possess several outstanding properties that enable several ground breaking applications, such as optical discs, infrared cameras, and thermal imaging systems. Despite the ubiquitous usage of these glasses, the…
Transition metal dichalcogenides (TMDs) have been a core constituent of 2D material research throughout the last decade. Over this time, research focus has progressively shifted from synthesis and fundamental investigations, to exploring…
Chalcogenide perovskites have emerged as promising absorber materials for next-generation photovoltaic devices, yet their experimental realization remains limited by competing phases, structural polymorphism, and synthetic challenges. Here,…
The identification of alternatives to the Lithium-ion battery architecture remains a crucial priority in the diversification of energy storage technologies. Accompanied by the low reduction potential of $\mathrm{Ca^{2+}/Ca}$, -2.87 V vs.…
Two-dimensional layered materials, such as transition metal dichalcogenides (TMDs), possess intrinsic van der Waals gap at the layer interface allowing for remarkable tunability of the optoelectronic features via external intercalation of…
Electrides are exotic compounds in which excess electrons occupy interstitial regions of the crystal lattice and serve as anions, exhibiting exceptional properties such as low work function, high electron mobility, and strong catalytic…
Oxynitrides are used in a variety of applications including photocatalysts, high-k dielectrics or wear-resistant coatings and often show intriguing multi-functionality. To accelerate the co-optimization of the relevant material properties…
Van der Waals layered chalcogenide-based flexible thermoelectric devices show great potential for applications in wearable electronics. However, materials that are both highly deformable and exhibit superior thermoelectric performance are…
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…
Two-dimensional (2D) transition metal dichalcogenides (TMDCs) have been the subject of sustained research interest due to their extraordinary electronic and optical properties. They also exhibit a wide range of structural phases because of…
Due to their abundant use in all-solid-state lasers, nonlinear optical (NLO) crystals are needed for many applications across diverse fields such as medicine and communication. However, because of conflicting requirements, the design of…
Conventionally, high-throughput computational materials searches start from an input set of bulk compounds extracted from material databases, and this set is screened for candidate materials for specific applications. In contrast, many…