Mapasha, Refilwe EdwinChetty, Nithaya2018-10-162018-10-162017Mapasha R.E. & Chetty N. 2017 Ab initio studies of isolated boron substitutional defects in graphane. Journal of Physics: Conference series. 905 : 12032.1742-6588 (print)1742-6596 (online)10.1088/1742-6596/905/1/012032http://hdl.handle.net/2263/66912We have systematically studied energetics, structural and electronic properties of di erent con gurations of the B atoms substituting C-H pairs located on a single hexagonal ring in a graphane system using the rst-principles density functional theory (DFT). A total number of 12 distinct B dopants con gurations were identi ed and characterized. Based on the formation energy analysis, we found that relative stability of B dopants depends greatly on the defect con gurations. Our results suggest that the B substitutions prefer to be distributed randomly but avoiding the formation of homo-elemental B-B bonds in a graphane system, at any concentration. Generally, the values of band gap decrease as the number of B dopants increases, but the low energy con gurations have large band gaps compared to those that have homo-elemental bonds. As a result, the band gap of graphane can be ne tuned through the change in the structural arrangement of B atoms. The adequate control of the electronic structure of graphane through doping should be essential for technological device applications.en© IOP Publishing Ltd. This is an open access article distributed under the Creative Commons Attribution License.C-H pairsGraphaneB atomsDensity functional theory (DFT)Energy gapSubstitutional defectsStructural arrangementElectronic propertiesStructural propertiesRelative stabilitiesLow energy configurationsFormation energyDefect configurationsElectronic structureElectronic propertiesComputation theoryArticle