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Preparation of solid solutions represents an effective means to improve the photocatalytic properties of semiconductor-based materials. Nevertheless, the effects of site-occupancy disorder on the mixing stability and electronic properties…
Flowing water can be used as an energy source for generators, providing a major part of the energy for daily life. However, water is rarely used for information or electronic devices. Herein, we present the feasibility of a polarized…
In this study, we employ a multi-scale computational modeling approach, combining density functional theory (DFT) and self-consistent charge density functional tight binding (SCC-DFTB), to investigate hydrogen (H2) production and…
Novel uses for 2-dimensional materials like graphene and hexagonal boron nitride (h-BN) are being frequently discovered especially for membrane and catalysis applications. Still however, a great deal remains to be understood about the…
Silicon nitride (Si3N4), as a complementary metal-oxide-semiconductor (CMOS) material, finds wide use in modern integrated circuit (IC) technology. The past decade has witnessed tremendous development of Si3N4 in photonic areas, with…
The low efficiency of commercially-used reverse osmosis (RO) membranes has been the main obstacle in seawater desalination application. Here, we report the auspicious performance, through molecular dynamics simulations, of a seawater…
Over the past 20 years, nanocarbons have become more significant as nanostructured fillers in composites and, more recently, as functional elements in a brand-new class of hybrid materials. Microwave-assisted synthesis and processing is a…
Hydrogen, while a promising sustainable energy carrier, presents challenges such as the embrittlement of materials due to its ability to penetrate and weaken their crystal structures. Here we investigate Fe4N nitride layers, formed on iron…
The increasing demand for sustainable energy solutions necessitates advancements in hydrogen storage technologies. This study investigates the hydrogen adsorption characteristics of graphene and a (8,0) carbon nanotube (CNT) decorated with…
Graphene is an ideal material for optoelectronic applications. Its photonic properties give several advantages and complementarities over Si photonics. For example, graphene enables both electro-absorption and electro-refraction modulation…
Graphite nanofibers (GNFs) have been demonstrated to be a promising material for hydrogen storage and heat management in electronic devices. Here, by means of first-principles and transport simulations, we show that GNFs can also be an…
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,…
The use of a novel three-dimensional graphene structure allows circumventing the limitations of the two-dimensional nature of graphene and its application in hydrogen absorption. Here we investigate hydrogen-bonding on monolayer graphene…
Access to intrinsic properties of a 2D material is challenging due to the absence of a bulk that would dominate over surface contamination, and this lack of bulk also precludes effective conventional cleaning methods that are almost always…
Carbon materials are excellent candidates for photovoltaic solar cells: they are Earth-abundant, possess high optical absorption, and superior thermal and photostability. Here we report on solar cells with active layers made solely of…
Carbon nanostructures, such as nanotubes and graphene nanoribbons, exhibit unique electronic and optical properties that make them very promising candidates for terahertz components. However, carbon nanotube and nanoribbon monolithic…
Recently, graphene is of highly interest owing to its outstanding conductivity, mechanical strength, thermal stability, etc. Among various graphene synthesis methods, atmosphere pressure chemical vapor deposition (APCVD) is one of the best…
Using first-principles calculations, we show that the formation of carbohydrate directly from carbon and water is energetically favored when graphene membrane is subjected to aqueous environment with difference in chemical potential across…
Two-dimensional (2D) materials have emerged as promising candidates as photocatalytic materials due to their large surface areas and tunable electronic properties. In this work, we systematically design and screen a series of…
Electronic devices using epitaxial graphene on Silicon Carbide require encapsulation to avoid uncontrolled doping by impurities deposited in ambient conditions. Additionally, interaction of the graphene monolayer with the substrate causes…