掺硅a-C∶H材料光学性质的分子动力学模拟

摘要

利用分子动力学方法,对掺Si的非晶碳氢材料的结合键、C-sp3含量、电子结构、光学性能等物理性质进行了理论模拟研究.研究结果表明,在Si掺杂量小于8％时,随Si掺杂量的增加,C-sp3含量,C-Si键数量均呈现增大的趋势,而C-C键数量则有所降低.在光学特性上,在波长为400～800nm范围内,其透过率在Si掺杂量为1.5％时达到最大值,然后,随Si掺杂量增加其透过率先减小后增大,并在掺杂量为4.5％处达到一个透过率的极小值.此外,当Si掺杂量为4.5％时,其反射率和吸收系数最大.%We theoretically investigated on the effect of the Si-doped hydrogenated amorphous carbon material in terms of the atomic bond,C-sp3 concentration,electronic structure,and the optical property by using the molecular dynamics simulation.It is found that the concentration of C-sp3 and C-Si bonds increase with increasing Si concentration from 0％ to 8％,but the concentration of C-C bonds decreases.In the wavelength range of 400-800nm,the transmittance reaches its maximum at the Si concentration of 1.5 ％.With further increase of the Si concentration it first decreases and then increases,reaching the minimum at around 4.5 ％.In addition,the reflectivity and absorption coefficient reach their maxima at the Si concentration of 4.5 ％.