Pure and Silicon Doped Boron Carbide (BC3) Monolayer as Electrode Material for Li and Na-Ion Batteries – A DFT Examination
Suresh Sampathkumar1, Raja Rajeswari Selva Raj2, Selvarengan Paranthaman3
1Suresh Sampathkumar, Department of Physics and International Research Centre, Kalasalingam Academy of Research and Education Deemed to be University, Krishnankoil (Tamil Nadu), India.
2Raja Rajeswari Selva Raj, Department of Physics and International Research Centre, Kalasalingam Academy of Research and Education Deemed to be University, Krishnankoil (Tamil Nadu), India.
3Selvarengan Paranthaman, Department of Physics and International Research Centre, Kalasalingam Academy of Research and Education Deemed to be University, Krishnankoil (Tamil Nadu), India.
Manuscript received on 03 December 2019 | Revised Manuscript received on 15 December 2019 | Manuscript Published on 30 December 2019 | PP: 273-277 | Volume-9 Issue-2S2 December 2019 | Retrieval Number: B11991292S219/2019©BEIESP | DOI: 10.35940/ijitee.B1199.1292S219
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© The Authors. Blue Eyes Intelligence Engineering and Sciences Publication (BEIESP). This is an open-access article under the CC-BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/)
Abstract: In this work, density functional theory calculations are performed to study Pure and Silicon doped boron carbide (BC3 ) as electrode material for alkali metal batteries. The structures of Pure and Silicon doped boron carbide (BC3 ) monolayer have been optimized using M06-2X/6-31+G*. Our calculations show that, the energy gap of BC3 is significantly reduced due to doping with Si. The adsorption of Li/Li+ and Na/Na+ on pure and Silicon doped BC3 are also investigated. Our adsorption energy calculations indicate that the Li/Na atom adsorbed on Pure and Silicon doped BC3 having high adsorption energy than Li/Na ion adsorbed on Pure and Silicon doped BC3 . This is because of the smaller charge transfer in Li/Na ion adsorbed on monolayer compared to Li/Na atom adsorbed on monolayer. The calculated specific capacity values for Li+ adsorbed on Pure and Silicon doped BC3 are 215.77 mAh/g and 207.89 mAh/g while the Na+ adsorbed BC3 has specific capacity value to be 208.34 mAh/g and 200.98 mAh/g respectively. Since, Li+ adsorbed on BC3 has high Cp values than Na+ adsorbed on BC3 , which shows that Li+ is suitable for charge storage application than Na+ .
Keywords: Boron Carbide, Metal-ion Batteries, DFT, Adsorption Energy, Specific Capacity.
Scope of the Article: Materials Engineering