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  1. No Access

    Article

    The effects of different possible modes of uniaxial strain on the tunability of electronic and band structures in \(\text {MoS}_2\) monolayer nanosheet via first-principles density functional theory

    Ab-initio density functional theory-based calculations have been performed on monolayer (ML) $$\text {MoS}_2$...

    Dimple, Nityasagar Jena, Shounak Dhananjay Behere, Abir De Sarkar in Pramana (2017)

  2. No Access

    Article

    Dual response of graphene-based ultra-small molecular junctions to defect engineering

    It has been reported that N and B do** induce a quasi-bound state that suppresses the conduction in graphene nanoribbon (GNR)-based junctions, while an H defect or a pyridine-like N-atom (PN) substitution at...

    Kunpeng Dou, **aoxiao Fu, Abir De Sarkar, Ruiqin Zhang in Nano Research (2016)

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    Article

    Influence of Boron Substitution on Conductance of Pyridine- and Pentane-Based Molecular Single Electron Transistors: First-Principles Analysis

    We have investigated the modeling of boron-substituted molecular single-electron transistor (SET), under the influence of a weak coupling regime of Coulomb blockade between source and drain metal electrodes. T...

    Anurag Srivastava, B. Santhibhushan, Vikash Sharma… in Journal of Electronic Materials (2016)

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    Modeling Silicon Nanostructure Surface Functionalization for Biological Detections

    As materials scale down to the nano realm with the miniaturization of electronic devices, the surface to volume ratio increases. Consequently, the surface plays the crucial role in nanomaterials. Silicon being...

    Rui-Qin Zhang, Abir De Sarkar in Quantum Simulations of Materials and Biological Systems (2012)