Abstract
采用平面波超软赝势方法研究了非金属元素掺杂对二硒化钨/石墨烯肖特基电子特性的影响. 研究表明二硒化钨与石墨烯层间以范德瓦耳斯力结合形成稳定的结构. 能带结果表明二硒化钨与石墨烯在稳定层间距下形成n型肖特基势垒. 三维电子密度差分图表明石墨烯中的电子向二硒化钨移动, 使二硒化钨表面带负电, 石墨烯表面带正电, 界面形成内建电场. 分析表明, 将非金属原子掺杂二硒化钨可以有效地调控二硒化钨/石墨烯肖特基势垒的类型和高度. C, O原子掺杂二硒化钨时, 肖特基类型由p型转化为n型, 并有效降低了肖特基势垒的高度; N, B原子掺杂二硒化钨时, 掺杂二硒化钨体系表现出金属性, 与石墨烯接触表现为欧姆接触. 本文结果可为二维场效应晶体管的设计与制作提供相关指导.
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