The Effect Of Sulphur (S) Doping and K+ Adsorption To The Electronic Properties Of Graphene: A Study By DFTB Method
oleh: Yuniawan Hidayat, Fitria Rahmawati, Eddy Heraldy, Khoirina Nugrahaningtyas, IF Nurcahyo
| Format: | Article |
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| Diterbitkan: | Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Andalas 2022-09-01 |
Deskripsi
A study on the effect of S doping and K+ adsorption to the electronic properties of graphene has been conducted by DFTB (Density Functional Tight Binding) calculation. The supercell of 40 x 40 x 1 configured from the 4x4x1 unit cell of graphene was optimized. The calculation shows that the Fermi level of graphene shifted from -4.67 eV into -3.57 eV after S doping. In addition, the S presence caused the formation of gap within the Dirac K of valence band and conduction band. Meanwhile, K+ charge distribution was dominantly occurred within the S-graphene than the graphene.