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

Y. Hidayat, F. Rahmawati, E. Heraldy, K. Nugrahaningtyas, I. Nurcahyo
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引用次数: 0

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.
硫(S)掺杂和K+吸附对石墨烯电子性能的影响:DFTB方法研究
采用DFTB (Density Functional Tight Binding)计算方法研究了S掺杂和K+吸附对石墨烯电子性能的影响。以石墨烯的4x4x1单体胞为基础,优化了40 × 40 × 1的超级单体。计算表明,S掺杂后石墨烯的费米能级由-4.67 eV变为-3.57 eV。此外,S的存在导致价带和导带的狄拉克K形成间隙。同时,K+电荷主要分布在s -石墨烯内部,而非石墨烯内部。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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