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Summer Research Fellowship Programme of India's Science Academies

Quantum Chemical Design, Modelling and Analysis of C10N3 nanosheet with tunable Dirac Cones

Apurv Dwivedi

MS Ramaiah Institute of Technology, Bengaluru, 560054

Dr Musiri M. Balakrishnarajan

Pondicherry University, Puducherry, 605014

Abstract

Dirac cone is an electronic signature which occurs in some materials which leads to various quantum hall effects, ultra high career mobility and many other novel properties[1]. There are a few known two dimensional (2-D) dirac materials like graphene, silicene and germanene, graphynes etc. [2-10]. Many researchers believe that the compounds which possess dirac cones can lead us to superconductors that operate at higher temperature in the presence of appreciable spin-orbit coupling (SOC).[11] Topological insulators are the materials which behave as insulators in the interior but their surfaces behave as conductors. We propose to develop a 2-D material which can possess the features of dirac cones with properties of topological insulators based on hexagonal symmetry. The material that we propose has D2h point group as a molecular motif and when extended in two dimensions, it shows hexagonal symmetry. These molecular motifs are stable as neutral and with both +2 and -2 oxidation states, therefore, it can behave both as 2-electron reducing agent as well an oxidizing agent that possess strong SOC. This material also has similar cavities to C2N stoichiometric Carbon Nitride which has many important applications in materials science like photochemical water splitting, as a catalyst for organic oxidation/dehydrogenation reactions, Photo degradation of pollutants, Water desalination etc.

Keywords: Dirac cone, Topological Insulator, Water Desalination, Carbon Nitride

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