Development of micron-scale crystal growth simulation by using the first-principles calculation

利用第一性原理计算开发微米级晶体生长模拟

• 批准号: 16560023
• 负责人: ISHII Akira
• 金额: $ 2.24万
• 依托单位: Tottori University
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Scientific Research (C)
• 财政年份: 2004
• 资助国家: 日本
• 起止时间: 2004 至 2006
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/en/grant/KAKENHI-PROJECT-16560023/
• 关键词: DFT calculation; kinetic Monte Carlo; simulation; quantum dot; epitaxial growth; InAs; GaAs(001); GaN; ZnO; 青色発光材料; GaAs; 動的モンテカルロシミュレーション

The eptaxial growth simulation scheme and program codes are developed by using the linkage of the first-principles DFT calculation and the kinetic Monte Carlo simulation technique. The key parameters used in the kinetic Monte Carlo simulation is the migration barrier energy of adatom on the substrate surface. Though the barrier energies can be obtained by using the DFT calculation of the potential energy surface (PES) for each adatoms, it is almost impossible to calculate every patterns of environments of each adatom in the real situation during growth.In our study we decouple the barrier energies into the components of the first nearest atoms and the second nearest atoms. Using the DFT calculation, we obtain a lot of PES for Ga, In and As on InAs/GaAs(001) surface, Ga, N, Zn and O on GaN(0001), GaN(000-1), Zn0(0001), Zn0(000-1), SiC(0001), SiC(000-1) and sapphire(0001). These barrier energies determined with the PES calculation can be very useful for the kinetic Monte Carlo simulation of the epitaxial growth not only for homoepitaxy but also for heteroepitaxy.Using our simulation for InAs/GaAs(001), we found that the very initial stage of quantum dot formation is caused by the fluctuation of In/Ga atomic density on the wetting layer.

采用第一性原理DFT计算和动力学Monte Carlo模拟技术相结合的方法，开发了超轴生长模拟方案和程序代码。动力学Monte Carlo模拟的关键参数是吸附原子在衬底表面的迁移势垒能。虽然可以通过DFT计算每个吸附原子的势能面（PES）来得到势垒能，但要计算出每个吸附原子在生长过程中的真实的环境模式几乎是不可能的。用DFT方法计算了InAs/GaAs（001）表面上Ga、In和As，GaN（0001）、GaN（000-1）、Zn（0001）、Zn（000 - 1）、SiC（0001）、SiC（000 - 1）和蓝宝石（0001）表面上Ga、N、Zn和O的势能面。用PES计算确定的势垒能不仅对同质外延生长而且对异质外延生长的动力学MonteCarlo模拟都是非常有用的.用我们对InAs/GaAs（001）的模拟发现，量子点形成的最初阶段是由浸润层上In/Ga原子密度的波动引起的.

项目成果

The kinetic Monte Carlo Simulation scheme of the homoepicaxial growth of GaAs(001) for heterostructural growth on GaAs(001) substrate.

GaAs(001) 衬底上异质结构生长的 GaAs(001) 同质外延动力学蒙特卡罗模拟方案。

• 发表时间: 2005
• 期刊: cond-mat/0501233
• 作者: A.Ishii;M.Tsukao;N.Toda;S.Oshima
• 通讯作者: S.Oshima

The kinetic Monte Carlo Simulation scheme of the homoepicaxial growth of GaAs(001) for heterostructural growth on GaAs(001) substrat

GaAs(001) 衬底上异质结构生长的 GaAs(001) 同质外延动力学蒙特卡罗模拟方案

• 发表时间: 2005
• 期刊: arXiv : cond-mat 0501233(on Web )
• 作者: A.Ishii;M.Tsukao;N.Toda;S.Oshima
• 通讯作者: S.Oshima

Structure of GaSb/GaAs(001) surface using the first principles calculation

使用第一原理计算的 GaSb/GaAs(001) 表面结构

• 发表时间: 2007
• 期刊: J. Cryst. Growth 301-302
• 作者: 石井晃;藤原勝敏;塚本史郎他
• 通讯作者: 塚本史郎他

Theoretical investigation on the structural properties of ZnO growth on sapphire

蓝宝石上ZnO生长结构特性的理论研究

• 发表时间: 2006
• 期刊: e-Journal of Surface Science and Nanotechnology 4
• 作者: 藤原勝敏;石井晃;戎崎俊一他
• 通讯作者: 戎崎俊一他

Polarity control of GaN grown on Zn0 (000-1) surfaces

Zn0 (000-1) 表面生长的 GaN 的极性控制

• 发表时间: 2006
• 期刊: Appl. Phys. Lett. 88
• 作者: 小林;川口;太田;藤岡;藤原他
• 通讯作者: 藤原他