Abstract The density functional theory (DFT) simulation is performed to systematically investigate the doping effect of the boron (B) and sulfur (S) atoms on the electronic and adsorption properties of graphene. B and S atom doping provide the means of regulating the electronic properties of graphene. Most interesting, semiconducting graphene induced by B and S doping is achieved, including the observation that the bandgap of graphene can be opened and graphene can be modulated to form the n- and p-type nature. The doping effect of graphene is determined by B and S atom ratio. In detail, when the B to S ratio is less than 2, graphene shows n-type. Conversely, it exhibits a p-type conductivity. Meanwhile, simulations reveal the crucial role played by the vacancy defects in graphene leading to p-type nature. The increasing S atom doping around the vacant site can cause the transformation behavior of graphene from p to n-type. Our work focus on the synergistic effect of B and S doping on the electronic properties and adsorption properties of graphene. Results indicate that B and S doping offers a new possibility of tuning the electronic and adsorption properties of graphene at the atomic level, providing guidance for future homogeneous p-n junction design used in the advanced nanoelectronic devices.

中文翻译：

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硼硫掺杂诱导半导体石墨烯的可调电子特性研究

摘要 通过密度泛函理论 (DFT) 模拟，系统地研究了硼 (B) 和硫 (S) 原子的掺杂对石墨烯电子和吸附性能的影响。B 和 S 原子掺杂提供了调节石墨烯电子特性的手段。最有趣的是，实现了由 B 和 S 掺杂诱导的半导体石墨烯，包括观察到石墨烯的带隙可以打开并且石墨烯可以被调制以形成 n 型和 p 型性质。石墨烯的掺杂效果由B和S原子比决定。详细地说，当 B 与 S 的比率小于 2 时，石墨烯显示为 n 型。相反，它表现出p型导电性。同时，模拟揭示了石墨烯中空位缺陷导致 p 型性质的关键作用。空位周围增加的 S 原子掺杂会导致石墨烯从 p 型到 n 型的转变行为。我们的工作重点是 B 和 S 掺杂对石墨烯的电子特性和吸附特性的协同作用。结果表明，B 和 S 掺杂提供了一种新的可能性，可以在原子水平上调整石墨烯的电子和吸附特性，为未来用于先进纳米电子器件的均质 pn 结设计提供指导。