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Borophene has triggered a surge of interest due to its outstanding properties including mechanical flexibility, polymorphism, and opto-electrical anisotropy. Very recently, a novel semi-hydrogenated borophene, called $\alpha'$-4H, was…
In the search for novel organic charge transfer salts with variable charge transfer degree we study the effects of two modifications to the recently synthesized donor-acceptor Tetramethoxypyrene (TMP)-Tetracyanoquinodimethane (TCNQ). One is…
Two-dimensional boron sheets (borophenes) have been successfully synthesized in experiments and are expected to exhibit intriguing transport properties such as the emergence of superconductivity and Dirac Fermions. However, quantitative…
Hydrocarbon tribopolymer, a type of polymer formed due to friction between surfaces, is a major impediment to the development of micro- and nanoelectromechanical systems (MEMS/NEMS) devices for industrial application. Tribopolymer buildup…
Using a van der Waals density functional (vdW-DF) [Phys. Rev. Lett. 92, 246401 (2004)], we perform ab initio calculations for the adsorption energy of benzene (Bz) on Cu(111) as a function of lateral position and height. We find that the…
The interface between the tetrathiafulvalene / tetracyanoquinodimethane (TTFTCNQ) organic blend and the Au(111) metal surface is analyzed by Density Functional Theory calculations, including the effect of the charging energies on the…
Charge transfer complexes are materials with a wide range of interesting optical and electronic properties. They have seen a great deal of research over the past decade, both in device development as well as research to elucidate the…
Carbon's versatility allows it to form diverse structures with unique properties, driven by its moderate electronegativity, small ionic radius, and ability to adopt \textit{sp}, \textit{sp\textsuperscript{2}}, and…
This study investigates into the adsorption sensing capabilities of single-walled (5,5) boron nitride nanotubes (BNNTs) towards environmental pollutant gas molecules, including CH2, SO2, NH3, H2Se, CO2 and CS2. Employing a linear…
We employ density functional theory (DFT) to investigate the adsorption and dehydrogenation of methane on the BNG-Ir13 cluster at both low and high oxygen coverage. The DFT calculations show that the low-oxygen-coverage BNG-Ir13 cluster…
Recent experimental advances for the fabrication of various borophene sheets introduced new structures with a wide prospect of applications. Borophene is the boron atoms analogue of graphene. Borophene exhibits various structural polymorphs…
A major challenge in the investigation of all 2D materials is the development of synthesis protocols and tools which would enable their large-scale production and effective manipulation. The same holds for borophene, where experiments are…
The electronic and the structural properties of two dimensional van der Waals metal/semiconductor heterostructures have been investigated through first-principles calculations. We have considered the recently synthesized borophene [Science…
In this work, we investigate the physical and electronic properties of $\beta_{12}$-borophene FET-based gas sensor using a theoretical quantum capacitance model based on tight-binding approach. We study the impact of adsorbed NH$_3$, NO,…
Borophene, a monoatomic layer of boron atoms, stands out among two-dimensional (2D) materials, with its versatile properties of polymorphism, metallicity, plasmonics, superconductivity, tantalizing for physics exploration and…
Borophene, the boron atom analogue to graphene, being atomic thick have been just recently experimentally fabricated. In this work, we employ first-principles density functional theory calculations to investigate the interaction of Ca, Mg,…
Adsorption of benzoic acid on the (110) surface of rutile, both unreconstructed and (1x2)- reconstructed ones, at saturation coverage of one benzoate per two adjacent five-coordinated Ti5c sites has been studied using DFT simulations, as…
Borophene (two-dimensional boron sheet) is a new type of two-dimensional material, which was recently grown successfully on single crystal Ag substrates. In this paper, we investigate the electronic structure and bonding characteristics of…
Two-dimensional (2D) boron-based materials have gained increasing interest due to their exceptional physicochemical properties and potential technological applications. In this way, borospherenes, a 2D Boron-based fullerene-like lattice…
Since two-dimensional boron sheet (borophene) synthesized on Ag substrates in 2015, research on borophene has grown fast in the fields of condensed matter physics, chemistry, material science, and nanotechnology. Due to the unique physical…