Different Etching Mechanisms of Diamond by Oxygen and Hydrogen Plasma: a Reactive Molecular Dynamics Study

Xu, Jingxiang1,3,5; Lu, Kang1; Fan, Ding6; Wang, Yang3,7; Xu, Shaolin2; Kubo, Momoji3,4

2021-08-05

10.1021/acs.jpcc.1c03919

Journal of Physical Chemistry C   影响因子和分区

1932-7447

1932-7455

Understanding the plasma etching mechanism of diamond is of great significance to promote diamond applications; however, insights into the atomic-scale etching mechanisms are hidden by the complex chemical reactions during the etching process due to the lack of an in situ characterization technique into the etching process. Herein, we conducted an etching simulation of diamond using the reactive molecular dynamics simulation method to comparatively investigate the different etching mechanisms of diamond by oxygen and hydrogen plasma with different incident energies. In the case of oxygen etching, at all tested incident energies, C-C bonds on the diamond surface are dissociated by the irradiated oxygen, and carbon atoms of diamond are etched away via the generation and desorption of gaseous carbon monoxide and carbon dioxide molecules. In the case of hydrogen etching, at low incident energies, we revealed that the carbon atoms are etched through the desorption of gaseous hydrocarbon molecules similar to the oxygen etching mechanism, while with increasing the incident energies, we interestingly observe an obvious different etching mechanism, that is, the irradiated hydrogen penetrates into the inside of diamond resulting in the formation of the hydrogenated amorphous layer which is then exfoliated from the diamond surface. Meanwhile, we revealed that the loss rate of carbon atoms in the diamond structure by oxygen is higher at low incident energies but lower at high incident energies than that by hydrogen. This study provides more insights into the etching mechanism of oxygen and hydrogen plasma and offers useful theoretical guidance for designing and controlling the etching process.

SCI ; EI

英语

其他

Natural Science Foundation of Shanghai[20ZR1424000] ; Shanghai Pujiang Program[20PJ1417200] ; Shanghai Engineering Research Center of Marine Renewable Energy[19DZ2254800] ; Center for Computational Materials Science (CCMS, Tohoku University)[20S0509]

Chemistry ; Science & Technology - Other Topics ; Materials Science

Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary

WOS:000683810700038

AMER CHEMICAL SOC

20213310767875

Atoms ; Carbon dioxide ; Carbon dioxide process ; Carbon monoxide ; Desorption ; Etching ; Hydrogen ; Molecular dynamics ; Molecular oxygen ; Molecules ; Reaction kinetics

Gems:482.2.1 ; Foundry Practice:534.2 ; Physical Chemistry:801.4 ; Chemical Reactions:802.2 ; Chemical Operations:802.3 ; Chemical Products Generally:804 ; Inorganic Compounds:804.2 ; Atomic and Molecular Physics:931.3

Web of Science

1.Shanghai Ocean Univ, Coll Engn Sci & Technol, Shanghai 201306, Peoples R China
2.Southern Univ Sci & Technol, Dept Mech & Energy Engn, Shenzhen 518055, Peoples R China
3.Tohoku Univ, Inst Mat Res, Sendai, Miyagi 9808577, Japan
4.Tohoku Univ, New Ind Creat Hatchery Ctr, Sendai, Miyagi 9808579, Japan
5.Shanghai Engn Res Ctr Marine Renewable Energy, Shanghai 201306, Peoples R China
6.Shanghai Res Inst Mat, Shanghai Engn Res Ctr 3D Printing Mat, Shanghai 200437, Peoples R China
7.Tohoku Univ, Dept Mech Syst Engn, Grad Sch Engn, Sendai, Miyagi 9808579, Japan

Xu, Jingxiang,Lu, Kang,Fan, Ding,et al. Different Etching Mechanisms of Diamond by Oxygen and Hydrogen Plasma: a Reactive Molecular Dynamics Study[J]. Journal of Physical Chemistry C,2021,125(30):16711-16718.

Xu, Jingxiang,Lu, Kang,Fan, Ding,Wang, Yang,Xu, Shaolin,&Kubo, Momoji.(2021).Different Etching Mechanisms of Diamond by Oxygen and Hydrogen Plasma: a Reactive Molecular Dynamics Study.Journal of Physical Chemistry C,125(30),16711-16718.

Xu, Jingxiang,et al."Different Etching Mechanisms of Diamond by Oxygen and Hydrogen Plasma: a Reactive Molecular Dynamics Study".Journal of Physical Chemistry C 125.30(2021):16711-16718.