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

Authors

  • Yuniawan Hidayat Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Sebelas Maret, Indonesia https://orcid.org/0000-0003-2258-5292
  • Fitria Rahmawati Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Sebelas Maret, Indonesia
  • Eddy Heraldy Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Sebelas Maret, Indonesia
  • Khoirina Nugrahaningtyas Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Sebelas Maret, Indonesia
  • IF Nurcahyo Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Sebelas Maret, Indonesia

DOI:

https://doi.org/10.25077/jrk.v13i2.485

Keywords:

DFTB, Graphene, S-Graphene, DOS, Band gap

Abstract

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.

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Published

2022-09-30

How to Cite

Hidayat, Y., Rahmawati, F., Heraldy, E., Nugrahaningtyas, K., & Nurcahyo, I. (2022). The Effect Of Sulphur (S) Doping and K+ Adsorption To The Electronic Properties Of Graphene: A Study By DFTB Method. Jurnal Riset Kimia, 13(2), 130–137. https://doi.org/10.25077/jrk.v13i2.485

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Vol. 13 No. 2 (2022): September

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