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Two dimensional (2D) materials exhibit superior properties in electronic and optoelectronic fields. The wide demand for high performance optoelectronic devices promotes the exploration of diversified 2D materials. Recently, 2D covalent…
Imagine that there is a gapless plane tessellated by irregular, convex pentagons with their side lengths at the sub-nanoscale, and tiny balls are placed at the vertices of each pentagon. If there are no interactions among these balls, one…
Two-dimensional materials have attracted considerable attention due to their remarkable electronic, mechanical and optical properties, making them prime candidates for next-generation electronic and optoelectronic applications. Despite…
We employ first principles density-functional theory (DFT) and the Bethe-Salpeter equation (BSE) in the framework of tight-binding based maximally localized Wannier functions (MLWF-TB) model to investigate the electronic and optical…
Recent experimental synthesis of two-dimensional (2D) heterostructures opens a door to new opportunities in tailoring the electronic properties for novel 2D devices. Here, we show that a wide range of lateral 2D heterostructures could have…
Graphdiyne-based carbon systems generate intriguing layered sp-sp$^2$ organometallic lattices, characterized by flexible acetylenic groups connecting planar carbon units through metal centers. At their thinnest limit, they can result in…
Graphyne (GY) and graphdiyne (GDY)-based materials represent an intriguing class of two-dimensional (2D) carbon-rich networks with tunable structures and properties surpassing those of graphene. However, the challenge of fabricating…
Atomically thin group-VIB transition metal dichalcogenides (TMDs) have recently emerged as a new class of two-dimensional (2D) semiconductors with extraordinary properties including the direct band gap in the visible frequency range, the…
Molecular dynamics simulations combined with periodic electronic structure calculations are performed to decipher structural, thermodynamical and dynamical properties of the interfaced vs. confined water adsorbed in hexagonal 1D channels of…
Metal-organic frameworks (MOFs) are an incredibly diverse group of highly porous hybrid materials, which are interesting for a wide range of possible applications. For a reliable description of many of their properties accurate…
Metal-Organic Frameworks (MOFs) are a class of modular, porous crystalline materials that have great potential to revolutionize applications such as gas storage, molecular separations, chemical sensing, catalysis, and drug delivery. The…
Molybdenum disulfide (MoS2) is a highly attractive 2D material due to its interesting electronic properties. Recent experimental advances confirm the possibility of further tuning the electronic properties of MoS2 through the fabrication of…
By combining exotic band dispersion with nontrivial band topology, an interesting type of band structure, namely the flat chern band (FCB), has recently been proposed to spawn high-temperature fractional quantum hall states. Despite the…
The search for topological semimetals is mainly focused on heavy-element compounds as following the footsteps of previous research on topological insulators, with less attention on light-element materials. However, the negligible spin orbit…
Higher superconducting critical temperature and large-area epsilon-near-zero interfaces are two long-standing goals of Condensed Matter Physics and Optics. Motivated by the recent advancements of experimental interests on metallic…
Electronic circular dichroism is an important optical phenomenon offering insights into chiral molecular materials. On the other hand, metal-organic frameworks (MOFs) are a novel group of crystalline porous thin-film materials that provide…
We present a comprehensive first-principles study of the electronic structure of 51 semiconducting monolayer transition metal dichalcogenides and -oxides in the 2H and 1T hexagonal phases. The quasiparticle (QP) band structures with…
Two-dimensional (2D) layered materials, demonstrating significantly different properties from their bulk counterparts, offer a materials platform with potential applications from energy to information processing devices. Although some…
Heterostructures involving two-dimensional (2D) transition metal dichalcogenides and other materials such as graphene have a strong potential to be the fundamental building block of many electronic and opto-electronic applications. The…
Metal--organic frameworks (MOFs) are a family of chemically diverse materials, with applications in a wide range of fields covering engineering, physics, chemistry, biology and medicine. Research so far has focused almost entirely on…