Si_001_外延ZnSe薄膜界面原子的结合及成键.pdfVIP

第28 卷 第8 期 电 子 元 件 与 材 料 Vol.28 No.8 2009 年8 月 ELECTRONIC COMPONENTS AND MATERIALS Aug. 2009 研 究 与 试 制 Si(001)外延ZnSe 薄膜界面原子的结合与成键 陈良艳，张道礼，翟光美，张建兵 （华中科技大学 电子科学与技术系，湖北 武汉430074） 摘要: 基于密度泛函理论的第一性原理计算，通过对 Si(001)和氮化 Si(001)表面单层 Zn/Se 原子结合的方式，模 拟 ZnSe 外延薄膜的二维生长模式，从单层原子结合能、界面原子电子得失、共价结合成键的角度解释了 Zn/Se 原子 在衬底表面的黏附性问题，阐述了薄膜生长初期界面无定形 Se 出现等现象，分析了氮化 Si(001)表面对薄膜二维均匀 生长的作用，结果显示N 的引入缓和了 Si 衬底的非极性共价结合与 ZnSe 原子间的极性离子键结合之间的异质差异。 关键词: 第一性原理；结合能；共价成键；ZnSe 薄膜 doi: 10.3969/j.issn.1001-2028.2009.04.019 中图分类号: O484.1 文献标识码:A 文章编号:1001-2028 （2009 ）08-0066-05 Donding of interfaces atoms in epitaxial growth of ZnSe thin films on Si(001) substrate CHEN Liangyan, ZHANG Daoli, ZHAI Guangmei, ZHANG Jianbing ( Department of Electronic Science and Technology, Huazhong University of Science and Technology, Wuhan 430074, China ) Abstract: Based on the first principle calculations, two-dimensional epitaxial growth of ZnSe thin films on Si(001) and nitrogen treated Si(001) was modeled by adding monolayer of Zn/Se atoms to the Si(001) and nitrogen terminated Si(001) surface layer. The bonding energy of absorbing monolayer atoms, charge and bonding properties of the interface atoms were investigated to account for the different adherence of Zn/Se atoms and the amorphous Se accumulation phenomenon during the film growth. And it’s concluded that the nitrogen treatment of Si(001) surface plays an advantageous role in two-dimensional growth in ZnSe epitaxy on Si(001), and the nitrogen