The Effect Of Sulphur (S) Doping and K+ Adsorption To The Electronic Properties Of Graphene: A Study By DFTB Method

Yuniawan Hidayat (Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Sebelas Maret)
Fitria Rahmawati (Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Sebelas Maret)
Eddy Heraldy (Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Sebelas Maret)
Khoirina Nugrahaningtyas (Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Sebelas Maret)
IF Nurcahyo (Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Sebelas Maret)

Jurnal Riset Kimia
Vol. 13 No. 2 (2022): September

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.