Al掺杂BP烯对甲醛分子吸附的密度泛函理论  

Adsorption of CH2O molecules on Al-doped BP by density functional theory

作　　者：张国英[1] 焦兴强 刘贵立[2] ZHANG Guoying;JIAO Xingqiang;LIU Guili(College of Physical Science and Technology, Shenyang Normal University, Shenyang 110034, China;College of Architecture and Engineering, Shenyang University of Technology, Shenyang 110034, China)

机构地区：[1]沈阳师范大学物理科学与技术学院,沈阳110034 [2]沈阳工业大学建筑工程学院,沈阳110034

出　　处：《沈阳师范大学学报（自然科学版）》2020年第1期23-27,共5页Journal of Shenyang Normal University:Natural Science Edition

基　　金：辽宁省教育厅科学研究一般项目(LZGD2019003)。

摘　　要：应用密度泛函理论研究了纯净黑磷烯(BP)和Al掺杂的BP烯对甲醛分子(CH2O)的吸附行为。通过建立纯净和Al掺杂BP烯吸附甲醛分子结构模型,计算了BP烯掺杂前后甲醛气体的吸附能、能隙、电荷转移、能带和态密度,其目的是研究使用BP烯作为传感材料来探测CH2O气体。结果表明,CH2O在BP上稳定的吸附位是定位,但在纯净和掺杂Al时吸附的取向不同。吸附能、电荷转移、能隙(即导电率)计算结构都表明Al掺杂提高了BP烯对甲醛的传感性,这主要是因为掺杂Al原子增强了BP烯和甲醛分子间的离子键相互作用。总之,研究结果表明BP烯可用于CH2O分子的检测,其在化学传感器领域有巨大应用潜力。The adsorption behavior of formaldehyde molecule(CH2O)on pure black phosphorus(BP)and Al-doped BP was studied by density functional theory.The adsorption energy,energy gap,charge transfer,energy band and density of state of CH2O/pure and Al doped BP system were calculated by establishing structure models of CH2O/pure and Al doped BP system.The main purpose of this research work is to investigate the use of BP as a sensing material to detect CH2O gas.The results show that the stable adsorption sites of CH2O on BP are top site,but the adsorption orientation of CH2O is different for pure and doped Al BP.The calculation results of adsorption energy,charge transfer(i.e.conductivity)and energy gap all indicate that Al doping improves the sensitivity of BP to CH2O,which mainly due to the Al doping enhances the ionic bond interaction between BP and CH2O molecules.In summary,the findings of the present research work recommend that BP can be used for the detection of CH2O molecules,and it has great potential for application in the field of chemical sensors.

关 键 词：BP烯 第一性原理 甲醛 吸附行为 AL掺杂 

分 类 号：O469[理学—凝聚态物理]