Theoretical Study of Hydrogen Effect in Diamond Film Growth

氢对金刚石薄膜生长影响的理论研究

• 批准号: 06640430
• 负责人: OKAZAKI Makoto
• 金额: $ 1.34万
• 依托单位: University of Tsukuba
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Scientific Research (C)
• 财政年份: 1994
• 资助国家: 日本
• 起止时间: 1994 至 1996
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-06640430/
• 关键词: Diamond Growth; H-Terminated Surface; First principle Calculation; ダイヤモンド成長; 水素終端

To clarify the reason why the growth of diamond film is achieved under the room temperature and atmospheric pressure by CVD method, and to study the mechanism of crystal growth for new meterials from the view point of computational physics, these are the aim of the research.We focused our attention to the necessity of hydrogen atmosphere for the diamond growth. We optimized the system, in which the adatom is moved from above to the center of the dimer on hydrogen-terminated (100) diamond surface, in a quasi-static way. The results shows that the terminating hydrogen atom removes from the surface, as the adatom adsorbs, and terminates the dangling bonds of the adatom. This process shows the surfactant effect of the carbon atom. These results are contrasted with the case of silicon surface. We interpreted the results from the facts that the carbon atom prefers sp^2 bonding whereas the silicon atom prefers sp^3 bonding, and the relation of electron affinities of carbon and silicon atoms relative to hydrogen atom, e_c>e_H>e_<Si>.

为了阐明CVD方法在室温和大气压力下实现钻石膜的生长的原因，并从计算物理学的角度研究了新米的晶体生长机制，这些都是研究的目的。我们将注意力集中在钻石生长的必要性上。我们优化了Adatom以准静态方式从氢终止（100）钻石表面上的二聚体中心移动到二聚体中心的系统。结果表明，终止氢原子作为adatom吸附物从表面上去除，并终止了adatom的悬挂键。该过程显示碳原子的表面活性剂作用。这些结果与硅表面的情况形成鲜明对比。我们解释了碳原子更喜欢Sp^2键合的事实，而硅原子更喜欢Sp^3键，以及碳和硅原子相对于氢原子的电子亲和力的关系，E_C> e_C> e_h> e_h> e__ <si>。

项目成果

T.Ogitsu et al.: "Role of Hydrogen in C and Si(001)Homoepitaxy" Phys.Rev.Lett.75. 4226-4229 (1995)

T.Ogitsu 等人：“氢在 C 和 Si(001) 同质外延中的作用”Phys.Rev.Lett.75。

岡崎誠: "物質の量子力学" 岩波書店, 252 (1995)

冈崎诚：《物质的量子力学》岩波书店，252（1995）

M.Fujita: "Polyhedra and Morphology of General Fullerene" Trans.Mat.Res.Soc.Jpn.14B. 1157-1160 (1994)

M.Fujita：“一般富勒烯的多面体和形态” Trans.Mat.Res.Soc.Jpn.14B。

M.Okazaki et al.: "Ab-initio Study of the Elementary Process of Epitaxial Diamond Growth" Proc.22nd Intern.Conf.on Phys.Semicon.(印刷中). (1994)

M.Okazaki 等人：“从头开始研究外延金刚石生长的基本过程”Proc.22nd Intern.Conf.on Phys.Semicon.（出版中）。

T.Ogitsu et al.: "Ab-initio Study of the Elementary Process of Epitaxial Diamond Growth" Proc.22nd Intern.Conf.on Phys.Semicon.537-540 (1994)

T.Ogitsu 等人：“从头开始研究外延金刚石生长的基本过程”Proc.22nd Intern.Conf.on Phys.Semicon.537-540 (1994)