清洗是混成式探测器芯片器件制造过程中的一道关键工序。探测器芯片表面所吸附的有机物沾污是清洗的主要目标。使用第一性原理与分子动力学相结合的方法研究了丙酮、乙酸乙酯对InSb晶面有机物沾污（主要成分为502）的清洗机理。第一性原理计算结果表明，丙酮与乙酸乙酯的分子反应活性位点均离域在杂原子上，两者可通过杂原子对吸附在InSb表面的502解吸附以达到清洗的目的。分子动力学模拟结果表明，乙酸乙酯可以促进丙酮分子在502膜层中的扩散能力，以此加强丙酮对502的去除作用。

Cleaning is a key process in the manufacturing process of hybrid detector chip devices. The organic contamination adsorbed on the surface of the detector chip is the main target of cleaning. The cleaning mechanism of organic contaminations (mainly composed of 502) on the InSb surface by acetone and ethyl acetate was studied using a combination of first principle and molecular dynamics. The first principles calculation results indicate that the molecular reaction active sites of acetone and ethyl acetate are both delocalized on heteroatoms, and both can achieve the purpose of cleaning by desorbing 502 adsorbed on the InSb surface through heteroatoms. The molecular dynamics simulation results indicate that ethyl acetate can promote the diffusion ability of acetone molecules in the 502 film layer, thereby enhancing the removal effect of acetone on 502.