Articles written in Pramana – Journal of Physics

    • Effect of strain on the structural and electronic properties of transition metal-doped arsenene nanoribbons: An ab-initio approach


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      Recently, arsenene, having a monolayer honeycomb structure of grey arsenic, has been manufactured successfully. Motivated by this, here we have calculated the electronic properties and stability of arsenene by employing the first-principles method for calculations. We have considered two different structures, namely planar and puckered. Based on the analysis, the puckered structure was found to be semiconducting in nature. Additionally, we have estimated the electronic properties of different 3d transition metal (TM) atoms doped in arsenene. Here, straining the nanoribbons also modulates the band gap. It closes the band gap for puckered arsenene under the 8% strain application. Specifically, a 4% strain is considerably sufficient to transform metallic arsenene to a directband-gap semiconductor. Also, the bond angle between the nearest atoms becomes almost equal. We have observed that Ni-doped arsenene is the most stable. We have also studied the electronic band structures of the pristine and TM-doped antimonene. Planar antimonene is metallic while rhombohedral antimonene is semiconducting. Our results will play vital roles in sensors and various nanoelectronics applications.

    • Electronic and transport properties of chemically functionalised zig-zag graphene nanoribbons: First principle study


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      In this work, we have performed the chemical functionalisation of metallic graphene nanoribbons (GNRs) with different functional groups. The analysis of graphene in terms of relative stability and electronic properties has been done. The HOMO–LUMO gaps are quantitatively analysed to reveal the influence of different functional groups including hydroxyl, carboxyl and hydrogen sulphide groups. Interestingly, the influence of edge functionalisation on the HOMO–LUMO gap of zig-zag graphene nanoribbons (ZGNRs) presents significant change using density functional theory (DFT). Understanding the electronic properties in terms of density of states and band structure of functionalised graphene is of great relevance today. It is found that the geometrical structures and electronic properties of the GNRs could be significantly changed with the oxygen containing group. With the carboxyl-functionalised GNRs, the interaction leads to a decrement in the HOMO–LUMO gap of graphene. This fact makes GNR a possible candidate for nanoelectronic devices.

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