当前位置: X-MOL 学术Int. J. Quantum Chem. › 论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
Highly improved carbon dioxide sensitivity and selectivity of black phosphorene sensor by vacancy doping: A quantum chemical perspective
International Journal of Quantum Chemistry ( IF 2.2 ) Pub Date : 2020-05-19 , DOI: 10.1002/qua.26265
Mohammad Ghashghaee 1 , Mehdi Ghambarian 2
Affiliation  

The adsorption and sensing properties of a carbon dioxide (CO2) molecule on the pristine (BP) and vacancy‐doped (DP) black phosphorusmono layers have been investigated using the periodic density functional theory at Heyd‐Scuseria‐Ernzerhof (HSE06)/triple‐zeta valence polarization (TZVP). For both sensors, the most stable structures among the recognized possibilities preferred a linear configuration for carbon dioxide, with a shorter equilibrium distance (2.13 Å) on the defect‐containing surface. Although carbon dioxide was weakly physiosorbed on both phosphorene sensors (up to −2.52 kcal/mol), the defect‐engineered material presented highly improved sensitivity (by a factor of 6.6) to CO2 compared to the pristine layer. The former was also a (2.6 times) better work function sensor of carbon dioxide. At the same time, recovery was extremely fast (lasting for 70 ps at most) at room temperature. The selectivity coefficient of carbon dioxide was also strikingly high (64.0). The improved nanosensor would be a step forward in the rational design of highly sensitive and reusable detectors of carbon dioxide.

中文翻译:

空位掺杂大大提高了黑色磷传感器的二氧化碳敏感性和选择性:量子化学观点

使用Heyd-Scuseria-Ernzerhof(HSE06)/三重态的周期性密度泛函理论研究了原始(BP)和空位掺杂(DP)黑色磷单层上二氧化碳(CO 2)分子的吸附和传感特性ζ价极化(TZVP)。对于这两种传感器,在公认的可能性中,最稳定的结构更倾向于采用二氧化碳的线性结构,在含缺陷的表面上具有较短的平衡距离(2.13Å)。尽管二氧化碳在两个磷传感器上均被弱物理吸附(高达-2.52 kcal / mol),但这种由缺陷设计的材料对CO 2的灵敏度大大提高(提高了6.6倍)。相比原始层。前者也是二氧化碳的(2.6倍)更好的功函传感器。同时,在室温下恢复非常快(最多持续70 ps)。二氧化碳的选择性系数也非常高(64.0)。改进的纳米传感器将在合理设计高度敏感和可重复使用的二氧化碳探测器方面向前迈出一步。
更新日期:2020-07-05
down
wechat
bug