Afanasieva T
Taras Shevchenko National University of Kyiv, 64/13 Volodymyrs'ka Street, Kyiv 01601, Ukraine.
J Phys Condens Matter. 2016 Aug 10;28(31):313001. doi: 10.1088/0953-8984/28/31/313001. Epub 2016 Jun 14.
In this review we address (1) the co-adsorption of group V (As, Sb, Bi) atoms and molecular oxygen on the Si(0 0 1) surface and (2) the adsorption and dynamics of Sb, Bi, Si and Ge ad-dimers on the Si(0 0 1) and Ge(0 0 1) surfaces. The adsorption and diffusion processes of group IV and V atoms on the (0 0 1) surfaces of group IV semiconductor surfaces have been studied using multi-configuration self-consistent field methods and density functional theory calculations. Results obtained by various types of first-principle total energy calculations are mutually compared and discussed. Our results demonstrate the capability of these quantum chemistry methods to provide relevant and reliable information on the interaction between adsorbate and semiconductor surfaces.
在本综述中，我们探讨了（1）V族（As、Sb、Bi）原子与分子氧在Si(0 0 1)表面的共吸附，以及（2）Sb、Bi、Si和Ge二聚体在Si(0 0 1)和Ge(0 0 1)表面的吸附与动力学。利用多组态自洽场方法和密度泛函理论计算，研究了IV族和V族原子在IV族半导体(0 0 1)表面的吸附和扩散过程。对通过各种类型的第一性原理总能量计算得到的结果进行了相互比较和讨论。我们的结果证明了这些量子化学方法能够提供有关吸附质与半导体表面之间相互作用的相关且可靠的信息。
