Browsing by Author "Jamdagni, P"

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    Stability and electronic structure of tricycle-type allotropes of pnictogen monolayers
    (American Institute of Physics, 2019) Jamdagni, P; Thakur, A; Kumar ,Ashok; Ahluwalia, P.K.
    We report stability and electronic structure of tricycle-type allotrope of pnictogen monolayers within state-of-the-art density functional theory (DFT) calculations. The considered monolayer structure of two-dimensional (2D) As and Sb are found to be energetically more stable than the previously reported puckered and buckled structures, however, 2D Bi prefer zigzag-type high-buckled structure. Electronic band structure calculations suggest the considered monolayers structure to be narrow direct bandgap semiconductors with bandgap ranging 0.2-0.6 eV along with Dirac-cone features at band edges. Spin-orbit coupling (SOC) further reduce the bandgap by shifting the band edges towards Fermi level. We believe that our theoretical study will add more 2D materials with Dirac-cone features in the fascinating class of family and may guide the experimentalists to realize them for various nanoelectronic applications. © 2019 Author(s).
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    Stability, electronic and mechanical properties of chalcogen (Se and Te) monolayers
    (Royal Society of Chemistry, 2020) Singh, J; Jamdagni, P; Jakhar, M; Kumar, A.
    The successful experimental fabrication of 2D tellurium (Te) has resulted in growing interest in the monolayers of group VI elements. By employing density functional theory, we have explored the stability and electronic and mechanical properties of 1T-MoS2-like chalcogen (?-Se and ?-Te) monolayers. Phonon spectra are free from imaginary modes suggesting these monolayers to be dynamically stable. The stability of these monolayers is further confirmed by room temperature AIMD simulations. Both ?-Se and ?-Te are indirect gap semiconductors with a band gap (calculated using the hybrid HSE06 functional) of 1.16 eV and 1.11 eV, respectively, and these gaps are further tunable with mechanical strains. Both monolayers possess strong absorption spectra in the visible region. The ideal strengths of these monolayers are comparable with those of many existing 2D materials. Significantly, these monolayers possess ultrahigh carrier mobilities of the order of 103 cm2 V-1 s-1. Combining the semiconducting nature, visible light absorption and superior carrier mobilities, these monolayers can be promising candidates for the superior performance of next-generation nanoscale devices. This journal is � the Owner Societies.