Browsing by Author "Tankeshwar, K."
Now showing items 1-16 of 16
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Adsorption of nucleobases on different allotropes of phosphorene
(American Institute of Physics, 2019)There has been tremendous interest in low-dimensional quantum systems during past two decades, fueled by a constant stream of striking discoveries and also by the potential for, and realization of, new state-of-the-art ... -
Electronic properties of phosphorene/graphene heterostructures: Effect of external electric field
(American Institute of Physics Inc., 2016)We report the electronic properties of electrically gated heterostructures of black and blue phosphorene with graphene. The heterostructure of blue phosphorene with graphene is energetically more favorable than black ... -
Electronic Properties of Phosphorene/MoSe 2 Vertical Hetero-structures
(AIP Publishing, 2017)We report three structurally different and stable phases of MoSe2 namely h-MoSe2 (trigonal prismatic phase), t-MoSe2 (distorted octahedral coordinated phase) and o-MoSe2 (consisting of repeated octagon pairs) and their ... -
Electronic properties of ultrathin 2D and 1D alloyed nanostructures of stanene
(American Institute of Physics Inc., 2017)Electronic structure of two dimensional (2D) and one dimensional (1D) ultrathin alloyed nanostructures of stanene has been investigated within the framework of state-of-the-art density functional theory (DFT). Ultrathin ... -
Electronic structure and simulated STM images of non-honeycomb phosphorene allotropes
(American Institute of Physics Inc., 2018)We have investigated the electronic structure and simulated STM images of various non-honeycomb allotropes of phosphorene namely ? - P, ? - P, ? - P and ? - P, within combined density functional theory and Tersoff-Hamman ... -
Electronic structure engineering of various structural phases of phosphorene
(Royal Society of Chemistry, 2016)We report the tailoring of the electronic structures of various structural phases of phosphorene (?-P, ?-P, ?-P and ?-P) based homo- and hetero-bilayers through in-plane mechanical strains, vertical pressure and transverse ... -
Energetics and electronic structure of novel hybrid dumbbell monolayers
(American Institute of Physics, 2019)We report three new hybrid monolayers (C6P4, C6N4 and N6P4) of group-IV and group-V elements in dumbbell structure using density functional theory calculations. C6P4, C6N4 possess sp2 as well as sp3 hybridization in their ... -
Monolayer, Bilayer, and Heterostructures of Green Phosphorene for Water Splitting and Photovoltaics
(American Chemical Society, 2018)We report the results of density functional theory-based calculations on monolayer and bilayer green phosphorene and their heterostructures with MoSe 2 . Both monolayer and bilayer green phosphorene are direct band gap ... -
Photocatalytic properties of anisotropic ?-PtX2 (X = S, Se) and Janus ?-PtSSe monolayers
(Royal Society of Chemistry, 2022-09-01)The highly efficient photocatalytic water splitting process to produce clean energy requires novel semiconductor materials to achieve a high solar-to-hydrogen energy conversion efficiency. Herein, the photocatalytic ... -
Pressure and electric field tuning of Schottky contacts in PdSe2/ZT-MoSe2 van der Waals heterostructure
(Institute of Physics Publishing, 2020)A two-dimensional van der Waals (vdW) heterostructure (PdSe2/ZT-MoSe2) has been investigated through vdW corrected density functional theory. ZT-MoSe2 acts as a Dirac material with an anisotropic Dirac cone and variable ... -
Recent advances in 2D anode materials for Na-ion batteries from a theoretical perspective
(Taylor and Francis Ltd., 2023-11-02)Na-ion batteries (SIBs) are a promising replacement for lithium-ion batteries (LIBs) for low-cost and large-scale energy storage systems in the forthcoming years after additional in-depth examination and investigation. A ... -
Stability and carrier transport properties of phosphorene-based polymorphic nanoribbons
(Institute of Physics Publishing, 2018)Few-layer black phosphorene has recently attracted significant interest in the scientific community. In this paper, we consider several polymorphs of phosphorene nanoribbons (PNRs) and employ deformation potential theory ... -
Stability and electronic properties of two dimensional pentagonal layers of palladium chalcogenides
(American Institute of Physics, 2019)We report structural and electronic properties of pristine and hybrid monolayers/bilayers of Pd chlcogenides within state-of-the-art density functional theory (DFT) calculations. The calculated cohesive energy suggests ... -
Topological insulator behavior of WS 2 monolayer with square-octagon ring structure
(American Institute of Physics Inc., 2016)We report electronic behavior of an allotrope of monolayer WS 2 with a square octagon ring structure, refereed to as (so-WS 2 ) within state-of-the-art density functional theory (DFT) calculations. The WS 2 monolayer shows ... -
Ultra-narrow blue phosphorene nanoribbons for tunable optoelectronics
(Royal Society of Chemistry, 2017)We report optoelectronic properties of ultra-narrow blue phosphorene nanoribbons (BPNRs) within the state-of-the-art density functional theory framework. The positive but small value of formation energy (?0.1 eV per atom) ... -
Van der Waals heterostructures based on allotropes of phosphorene and MoSe2
(Royal Society of Chemistry, 2017)The van der Waals heterostructures of allotropes of phosphorene (?- and ?-P) with MoSe2 (H-, T-, ZT- and SO-MoSe2) are investigated in the framework of state-of-the-art density functional theory. The semiconducting ...
