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The electronic properties of a material depend on the spatial freedom of the electron wavefunction. A well-known example is graphite, which is a conventional gapless semiconductor, while a single layer of it, graphene, exhibits extremely…
Group V element analogues of graphene have attracted a lot attention recently due to their semiconducting band structures, which make them promising for next generation electronic and optoelectronic devices based on two-dimensional…
Among exciting recent advances in the field of two-dimensional (2D) materials, the successful fabrications of the C60 fullerene networks has been a particularly inspiring accomplishment. Motivated by the recent achievements, herein we…
The recent experimental synthesis of the two-dimensional (2D)boron-graphdiyne (BGDY) nanosheet has motivated us to investigate its structural, electronic,and energy storage properties. BGDY is a particularly attractive candidate for this…
Two-dimensional materials with a proper band gap and high carrier mobility are urgently desired in the field of nanoelectronics. We propose a novel two-dimensional crystal monolayer $\mathrm{TlP_5}$, which is dynamically and…
The beginning of high interest in two-dimensional (2D) crystals is marked by the synthesis of graphene, which constitutes exemplary monolayer material. This is due to the multiple extraordinary properties of graphene, particularly in the…
Placing graphene on SnS2 results in significant charge transfer, on the order of 10^13/cm^2, from the graphene to the SnS2, and the charge transfer results in a negative Schottky barrier contact for electron injection from the graphene into…
Graphene is the first truly two-dimensional (2D) material, possessing a cone-like energy spectrum near the Fermi energy and treated as a gapless semiconductor. Its unique properties trigger researchers to find more applications of it, such…
We present first-principles calculations of electronic structures of a class of two-dimensional (2D) honeycomb structures of group-V binary compounds. Our results show these new 2D materials are stable semiconductors with direct or indirect…
We investigate a planar heterostructure composed of two graphene films separated by a narrow-gap semiconductor ribbon. We show that there is no the Klein paradox when the Dirac points of the Brillouin zone of graphene are in a band gap of a…
Using density-functional theory and a tight-binding approach we investigate the physical origin of distinct favourable geometries of adsorbed hydrogen atoms in various graphyne structures, and the relation with electronic properties. In…
Graphyne is a generic name for a carbon allotrope family of 2D structures, where acetylenic groups connect benzenoid rings, with the coexistence of sp and sp2 hybridized carbon atoms. In this work we have investigated, through fully…
We have predicted a new phase of nitrogen with octagon structure in our previous study, which we referred to as octa-nitrogene (ON). In this work, we make further investigation on its electronic structure. The phonon band structure has no…
Since the rising of graphene, boron nitride monolayers have been deeply studied due to their structural similarity with the former. A hexagonal graphene-like boron-carbon-nitrogen (h-BCN) monolayer was synthesized recently using bis-BN…
Using first-principles method, we investigate the energetic stability, dynamic stability and electronic properties of two three-dimensional (3D) all-sp2 carbon allotropes, sp2-diamond and cubic-graphite. The cubic-graphite was predicted by…
Recently, a new carbon-based two-dimensional (2D) material, so called "carbon Ene-yne" (CEY), was successfully synthesized. In this work, we examine electronic, optical and thermal properties of this novel material. We studied the…
Computational materials are pivotal in advancing our understanding of distinct material classes and their properties, offering valuable insights in predicting novel structures and complementing experimental approaches. In this context,…
Precision control of interfacial structures and electronic properties is the key to the realization of functional heterostructures. Here, utilizing the scanning tunneling microscope (STM) both as a manipulation and characterization tool, we…
Graphene/silicon (G/Si) heterojunction based devices have been demonstrated as high responsivity photodetectors that are potentially compatible with semiconductor technology. Such G/Si Schottky junction diodes are typically in parallel with…
Coupled hybrid nanostructures are demonstrated using the combination of lithographically patterned graphene on top of a two-dimensional electron gas (2DEG) buried in a GaAs/AlGaAs heterostructure. The graphene forms Schottky barriers at the…