CrCuN薄膜择优取向与价电子结构的关系研究

Study on the relationship between the preferred orientation of CrCuN films and valence electron structure

基于固体和分子经验电子理论(EET)计算了CrN和Cu的价电子结构及晶面电子密度的变化,分析了CrCuN纳米复合膜择优取向与价电子结构的关系。计算结果显示,CrN(100)/Cu(111)具有较低的电子密度差,薄膜中易存在此种界面结构。当薄膜中Cu含量较多时,Cu易于(111)择优生长,而CrN则按(100)CrN/(111)Cu位向关系在其表面形核,从而有助于CrCuN薄膜中CrN[200]取向的增强。该计算结果与实验事实相符合,为Cr-N基纳米复合膜的微结构研究和设计提供了新思路。

The valence electron structure and electron density of CrN and Cu phases existed in CrCuN films were calculated based on the empirical electron theory in solid and molecules （EET）.The relation between the elec-tron structure and film growth orientation was analyzed.CrN（100）/Cu（111）could be in the films due to its lower e-lectron density.When the copper content was high enough,copper sould grow as （1 1 1 ）preferred orientation and thus CrN nucleates as （100）CrN/（111）Cu.Therefore,the increase of Cu content could contribute to the in-creased CrN [200]orientation,which verified the experimental results and made a preliminary exploration for the study and design of Cr-N nanocomposite films.