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Adsorption of ethylene oxide on doped monolayers of MoS2: A DFT study
Materials Science and Engineering: B ( IF 3.9 ) Pub Date : 2020-12-24 , DOI: 10.1016/j.mseb.2020.115009
Maciej J. Szary

Density functional theory (DFT) calculations have been performed to investigate the doping of Ti, Ni, Pd, Si, Ge, P, and Cl atoms into an S-vacancy of MoS2 monolayer, and its impact on the sensitivity toward ethylene oxide (EO). The results show that, pristine MoS2 is chemically inert toward EO, however, Ti, Ni, Pd, and Si doping facilitates a stronger binding with the molecule, and an enhanced charge transfer sufficient for detection. Furthermore, the electronic band gap of Ti, and Si doped MoS2 is shown sensitive toward EO, experiencing a 0.26 eV (22%) and 0.85 eV (51%) change upon adsorption, which suggests a second mode of detection. The investigation also illustrates that, in order to achieve stronger binding and adsorption-sensitive band gap the d-block doped MoS2 requires a strong pz/dz2 hybridization, while p-block doped layer requires an activation of the s subshell of the dopant.



中文翻译:

DFT研究MoS 2掺杂单层上环氧乙烷的吸附

已经进行了密度泛函理论(DFT)计算,以研究Ti,Ni,Pd,Si,Ge,P和Cl原子向MoS 2单层S空位中的掺杂及其对环氧乙烷敏感性的影响( EO)。结果表明,原始的MoS 2对EO具有化学惰性,但是Ti,Ni,Pd和Si掺杂有助于与分子更牢固的结合,并增强了足以进行检测的电荷转移。此外,Ti和Si掺杂的MoS 2的电子带隙显示出对EO敏感,吸附后发生0.26 eV(22%)和0.85 eV(51%)的变化,这表明了第二种检测模式。研究还表明,为了获得更强的结合力和对吸附敏感的带隙,d块掺杂的MoS 2需要强pž/dž2杂化的同时,p嵌段掺杂层需要激活掺杂剂的s子壳。

更新日期:2020-12-24
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