Different Crystal Growth Mechanisms of Si(001)-(2 × 1):H during Plasma-Enhanced Chemical Vapor Deposition of SiH3 and SiH2 Radicals: Tight-Binding Quantum Chemical Molecular Dynamics Simulations

2013 ◽  
Vol 117 (30) ◽  
pp. 15602-15614 ◽  
Author(s):  
Takuya Kuwahara ◽  
Hiroshi Ito ◽  
Kentaro Kawaguchi ◽  
Yuji Higuchi ◽  
Nobuki Ozawa ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Chemical Vapor Deposition ◽  
Crystal Growth ◽  
Vapor Deposition ◽  
Quantum Chemical ◽  
Tight Binding ◽  
Chemical Vapor ◽  
Growth Mechanisms ◽  
Dynamics Simulations ◽  
Quantum Chemical Molecular Dynamics

Graphene adlayer growth between nonepitaxial graphene and Ni(111) substrate: a promising theoretical scheme

2020 ◽  
Author(s):  
Lijuan Meng ◽  
Jinlian Lu ◽  
Yujie Bai ◽  
Lili Liu ◽  
Tang Jingyi ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Chemical Vapor Deposition ◽  
Molecular Dynamics Simulations ◽  
Vapor Deposition ◽  
Density Functional ◽  
Chemical Vapor ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Dynamics Simulations

Understanding the fundamentals of chemical vapor deposition bilayer graphene growth is crucial for its synthesis. By employing density functional theory calculations and classical molecular dynamics simulations, we have investigated the...

Tight-binding quantum chemical molecular dynamics simulations for the elucidation of chemical reaction dynamics in SiC etching with SF6/O2 plasma

2016 ◽  
Vol 18 (11) ◽  
pp. 7808-7819 ◽  
Author(s):  
Hiroshi Ito ◽  
Takuya Kuwahara ◽  
Kentaro Kawaguchi ◽  
Yuji Higuchi ◽  
Nobuki Ozawa ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Chemical Reaction ◽  
Quantum Chemical ◽  
Tight Binding ◽  
Reaction Dynamics ◽  
Chemical Reaction Dynamics ◽  
Dynamics Simulations ◽  
Quantum Chemical Molecular Dynamics ◽  
O2 Plasma

Simulations based on tight-binding quantum chemical molecular dynamics are performed to elucidate SiC etching mechanisms and to study SiC surface reactions with SF5 radicals and O atoms.

Cooperative Roles of Chemical Reactions and Mechanical Friction in Chemical Mechanical Polishing of Gallium Nitride Assisted by OH Radicals: Tight-Binding Quantum Chemical Molecular Dynamics Simulations

2021 ◽  
Author(s):  
Kentaro Kawaguchi ◽  
Yang Wang ◽  
Jingxiang Xu ◽  
Yusuke Ootani ◽  
Yuji Higuchi ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Gallium Nitride ◽  
Chemical Mechanical Polishing ◽  
Quantum Chemical ◽  
Laser Diodes ◽  
Tight Binding ◽  
Mechanical Polishing ◽  
Oh Radicals ◽  
Dynamics Simulations ◽  
Quantum Chemical Molecular Dynamics

Chemical mechanical polishing (CMP) is a key manufacturing process for applying gallium nitride (GaN), especially the Ga-face GaN, to semiconductor devices such as laser diodes. However, the CMP efficiency for...

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