Electronic properties and STM images of vacancy clusters and chains in functionalized silicene and germanene |
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| Institution: | 1. Department of Physics, Himachal Pradesh University, Shimla, HP 171005, India;2. Centre for Physical Sciences, School of Basic and Applied Sciences, Central University of Punjab, Bathinda 151001, India;3. Department of Physics, Govt. P.G. College, Solan, HP 173212, India;1. Mesoscopic and Multilayer Structures Laboratory, Department of Physics, Faculty of Science, University of Dschang, Cameroon;2. Department of Physics, Higher Teachers'' Training College, The University of Maroua, PO BOX 55 Maroua, Cameroon;1. Department of Physics, Faculty of Sciences, University of Mohaghegh Ardabili, P.O. Box, 179, Ardabil, Iran;2. Department of Engineering Sciences, Faculty of Advanced Technologies, University of Mohaghegh Ardabili, Namin, Iran;1. Department of Applied Physics, Nanjing University of Information Science and Technology, Nanjing 210044, China;2. Institute of Applied Physics and Materials Engineering, FST, University of Macau, China;1. Instituto de Física, Universidade Federal de Uberlândia, Uberlândia, MG 38400-902, Brazil;2. Curso de Física, Universidade Federal de Goiás, 75801-615 Jataí, GO, Brazil |
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| Abstract: | Electronic properties and STM topographical images of X (=F, H, O) functionalized silicene and germanene have been investigated by introducing various kind of vacancy clusters and chain patterns in monolayers within density functional theory (DFT) framework. The relative ease of formation of vacancy clusters and chain patterns is found to be energetically most favorable in hydrogenated silicene and germanene. F- and H-functionalized silicene and germanene are direct bandgap semiconducting with bandgap ranging between 0.1–1.9 eV, while O-functionalized monolayers are metallic in nature. By introducing various vacancy clusters and chain patterns in both silicene and germanene, the electronic and magnetic properties get modified in significant manner e.g. F- and H-functionalized silicene and germanene with hexagonal and rectangle vacancy clusters are non-magnetic semiconductors with modified bandgap values while pentagonal and triangle vacancy clusters induce metallicity and magnetic character in monolayers; hexagonal vacancy chain patterns induce direct-to-indirect gap transition while zigzag vacancy chain patterns retain direct bandgap nature of monolayers. Calculated STM topographical images show distinctly different characteristics for various type of vacancy clusters and chain patterns which may be used as electronic fingerprints to identify various vacancy patterns in silicene and germanene created during the process of functionalization. |
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| Keywords: | DFT Silicene Germanene Electronic structure STM Functionalization |
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