掺硅a-C∶H材料光学性质的分子动力学模拟

Molecular Dynamics Simulation of Optical Properties of Si-doped Hydrogenated Amorphous Carbon Material

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,Csp3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 400-800 nm,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%.