Ab-initio study of SiF2 molecule adsorption on Si(001)-p(2 x 2) reconstructed surface

被引：1

作者：

Lounis, A. ^{[1
]}

Bouamama, L. ^{[1
]}

Mokrani, A. ^{[2
]}

Ziane, A. ^{[1
]}

机构：

[1] Univ Mouloud Mammeri Tizi Ouzou, Lab Phys & Chim Quant, BP 17 RP, Tizi Ouzou 15000, Algeria

[2] Univ Nantes, Inst Materiaux Jean Rouxel, 2 Rue Houssiniere, F-44322 Nantes, France

来源：

SOLID STATE COMMUNICATIONS | 2023年 / 368卷

关键词：

Etching; Silicon; Fluorine; NEB; SILICON SURFACE; FLUORINE; DEPOSITION; ENERGETICS; SI(100); TEMPERATURE; MECHANISM; PRODUCTS; POINTS; ATOMS;

D O I：

10.1016/j.ssc.2023.115176

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

First-principles calculations are performed to investigate the relaxation and electronic properties of SiF2 molecule deposited on surface. The reconstructed Si(001)-p(2 x 2) surface, modeled using density func-tional theory method, forms the basis for our molecule adsorption study. Several adsorption configurations corresponding to different orientations of the molecule have been investigated. Both stable dissociative and non-dissociative adsorption are found. For the most stable configuration, the adsorption takes place without dissociation of the molecule whose silicon atom binds two atoms of the surface. The progressive decomposition process of SiF2 is also explored using the nudged elastic band (NEB) method. An important energy barrier is obtained for the SiF2 molecule decomposition as compared to that of the SiF molecule. This could explain the high percentage of the SiF2 volatile molecule observed experimentally during the fluoride plasma etching process on the specialIntscript surface.

引用

页数：6

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