摘要
采用基于密度泛函理论的第一性原理方法研究了不同非金属原子(N、Si、P和B)共同掺杂石墨烯体系(D-GN4)的电子结构和表面活性。研究发现:单个Si和B原子分别掺杂的GN4结构具有极高的稳定性(>7.0 eV),失去电荷的掺杂原子显正电性将有助于调控气体分子的稳定性;单个O_2分子在P-GN4表面的吸附性较弱,而在Si-GN4和B-GN4衬底的吸附性较强表现出高的灵敏性;吸附的O_2分子能够有效地调控D-GN4体系的电子结构和磁性变化。该研究为设计新型的自旋电子器件或气体传感器提供重要参考。
The electronic structure and surface activity of dopants(Si,P and B)incorporated N4 centers in graphene sheets(D-GN4)are investigated using the first-principles based on density functional theory. It is found that the GN4 sheet can stronglystabilizes the Si and P dopants and these dopants exhibit more positively charged,which may help to regulate the adsorptivestability of gas molecule. Compared to the P-GN4 sheet,the single O_2 on Si-GN4 and B-GN4 sheets have larger adsorption energyand thus exhibit higher gas sensitivity. Besides,the electronic and magnetic properties of D-GN4 systems can be effectivelymodulated by the adsorbed O_2 molecule,which provides an important reference to design novel spintronic devices or gas sensorsdevices.
出处
《郑州师范教育》
2017年第2期1-4,共4页
Journal of Zhengzhou Normal Education
基金
国家自然科学基金资助项目(U1404109
11504334)
河南自然科学基金面上项目(162300410325)
郑州师范学院"大学生创新性实验计划"(DCZ 2016003)
关键词
密度泛函理论
吸附稳定性
石墨烯
气敏性
电子结构
density functional theory
adsorptive stability
graphene
gas sensitive property
electronic structure
