Abstract
Here we report how the chemical functionalization of the bridge molecule influences the electronic properties of conjugated terthiophene and the electronic coupling, i.e., the linkage between molecule and electrode, using density functional theory (DFT) methods. Furthermore, we explore the modulation in electron transport properties of molecular junctions with various functional derivatives utilizing a combination of DFT and electron transport non-equilibrium Green’s function (NEGF) calculations.
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Acknowledgments
KR acknowledges financial support from the Department of Physics and SRM University research program for her doctoral fellowship. SM acknowledges SERB-DST, Govt. of India, for Early Career Research Award grants (ECR/2017/001937), and SRM University research funding for financial support. MKR thanks the Department of Science and Technology (DST), New Delhi, India (DST/INSPIRE/04/2017/001393), for providing a research fellowship under the DST-INSPIRE faculty scheme.
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Ramya, K., Mukhopadhyay, S. & Ravva, M.K. A DFT Study on the Relationship Between Molecular Structure and Electron Transport in Molecular Junctions. J. Electron. Mater. 52, 1615–1624 (2023). https://doi.org/10.1007/s11664-022-09861-8
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DOI: https://doi.org/10.1007/s11664-022-09861-8