Mei Yui Mary, Luo Xuan
National Graphene Research and Development Center Springfield Virginia 22151 USA.
RSC Adv. 2024 Oct 25;14(46):33969-33976. doi: 10.1039/d4ra06303a. eCollection 2024 Oct 23.
Chlordane is a serious pollutant in the environment, and it is necessary to monitor chlordane levels using biodetectors. We performed first-principles calculations to investigate the adsorption of chlordane on Ag, Pd, and Au doped InP semiconductor monolayers. The results indicated that the adsorption energies of chlordane adsorbed on Ag, Pd, and Au doped InP are -7.961 eV, -6.328 eV, and -7.889 eV respectively. The band gaps of the doped InP monolayers underwent drastic changes after coming in contact with chlordane, the largest change in band gap occurred for Pd-doped InP, where the band gap changed from 0.024 eV to 0.335 eV. The large change in band gap shows that the monolayer is sensitive to the molecule, making it a good biodetector. Our results conclude that Pd-doped InP stands out as the most promising biodetector for chlordane. This result will benefit environmental experimentalists in their further research.
氯丹是环境中的一种严重污染物，因此有必要使用生物探测器来监测氯丹水平。我们进行了第一性原理计算，以研究氯丹在银、钯和金掺杂的磷化铟半导体单层上的吸附情况。结果表明，氯丹吸附在银、钯和金掺杂的磷化铟上的吸附能分别为-7.961电子伏特、-6.328电子伏特和-7.889电子伏特。掺杂的磷化铟单层与氯丹接触后，其带隙发生了剧烈变化，其中钯掺杂的磷化铟带隙变化最大，从0.024电子伏特变为0.335电子伏特。带隙的巨大变化表明该单层对该分子敏感，使其成为一种良好的生物探测器。我们的结果表明，钯掺杂的磷化铟是最有前途的氯丹生物探测器。这一结果将有助于环境实验人员的进一步研究。
