【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。更多还原

【Abstract】 The adsorption behavior of formaldehyde molecule(CH2 O)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 CH2 O/pure and Al doped BP system were calculated by establishing structure models of CH2 O/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 CH2 O gas.The results show that the stable adsorption sites of CH2 O on BP are top site,but the adsorption orientation of CH2 O 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 CH2 O,which mainly due to the Al doping enhances the ionic bond interaction between BP and CH2 O molecules.In summary,the findings of the present research work recommend that BP can be used for the detection of CH2 O molecules,and it has great potential for application in the field of chemical sensors.更多还原