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Atomically thin two-dimensional (2D) crystals have gained tremendous attentions owing to their potential impacts to the future electronics technologies, as well as the exotic phenomena emerging in these materials. Monolayer of {\alpha}…
First-principles studies of two-dimensional transition metal dichalcogenides have contributed considerably to the understanding of their dielectric, optical, elastic, and vibrational properties. The majority of works to date focus on a…
Inspired by a freshly synthesized two-dimensional biphenylene carbon network, which features a captivating combination of hexagonal, square, and octagonal rings, we explored a similar biphenylene network composed of boron, carbon, and…
We study, theoretically and experimentally, optical properties of different types of honeycomb photonic structures, known also as `photonic graphene'. First, we employ the two-photon polymerization method to fabricate the honeycomb…
Three dimensional materials with strong spin-orbit coupling and magnetic interactions represent an opportunity to realize a variety of rare and potentially useful topological phases. In this work, we use first principles calculations to…
This study investigates the effects of 11B4C co-sputtering on the structural and optical properties of Fe/Si stacked multilayers, with a focus on neutron supermirror applications. X-ray and neutron reflectivity techniques reveal that 11B4C…
We study a newly predicted layered-ternary compound Ti4SiN3 in its {\alpha}- and {\beta}-phases. We calculate their mechanical, electronic and optical properties and then compare these with those of other compounds M4AX3 (M = V, Ti, Ta; A =…
The electronic properties of one- and two-dimensional biphenylene-based systems, such as nanoribbons and bilayers, are studied within a unified approach. Besides the bilayer with direct (AA) stacking, we present two additional symmetric…
Boron carbide (B$_4$C) has been well studied both theoretically and experimentally in its bulk form due to its exceptional hardness and use as a high temperature thermoelectric. However, the properties of its two-dimensional nanosheets are…
Metal-ion batteries (MIBs) are essential for transitioning to a cleaner and more sustainable energy future. By employing the density functional formalism, we have investigated the hexagonal (h) monolayer of BeS and BeTe as electrode…
Using full-potential density functional calculations we have investigated the structural and electronic properties of graphene and some of its structural analogues, viz., monolayer (ML) of SiC, GeC, BN, AlN, GaN, ZnO, ZnS and ZnSe. While…
The past decade has witnessed numerous discoveries of two-dimensional (2D) semimetals and insulators, whereas 2D metals are rarely identified. Borophene, a monolayer boron sheet, has recently emerged as a perfect 2D metal with unique…
Recent experimental synthesis of ambient-stable MoSi2N4 monolayer have garnered enormous research interests. The intercalation morphology of MoSi2N4 - composed of a transition metal nitride (Mo-N) inner sub-monolayer sandwiched by two…
Ba(Fe$_{1/2}$Nb$_{1/2}$)O$_3$ (BFN) ceramics are considered to be promising for technological applications owing to their high dielectric constant over a wide range of temperatures. However, there exists considerable discrepancy over the…
Monolayer fullerene (C$_{60}$) networks combine molecular-level rigidity with crystalline connectivity, offering a promising platform for numerous applications. In this Feature article, we review the physical and chemical properties of…
Contemporary science is witnessing a rapid expansion of the two-dimensional (2D) materials family, each member possessing intriguing emergent properties of fundamental and practical importance. Using the particle-swarm optimization method…
The two-dimensional boron monolayers were reported to be metallic both in previous theoretical predictions and experimental observations, however, we have firstly found a family of boron monolayers with the novel semiconducting property as…
Black arsenic (BAs) is a van der Waals layered material with a puckered honeycomb structure and has received increased interest due to its anisotropic properties and promising performance in devices. Here, crystalline structure,…
BaAgAs is a ternary Dirac semimetal which can be tuned across a number of topological orders. In this study we have investigated the bulk physical properties of BaAgAs using density functional theory based computations. Most of the results…
Azimuthal orientation and handedness dependence of the optical responses, accompanied by asymmetric transmission and asymmetric dichroism, were demonstrated on multilayers constructed with subwavelength periodic arrays of Babinet…