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Large supercell molecular dynamics study of defect formation in hydrogenated amorphous silicon |
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| Authors: | Charles W Myles Byeong C HaYoung K Park |
| Institution: | a Department of Physics, Texas Tech University, Box 41051, Lubbock, TX 79409-1051, USA b Department of Physics, University of Texas at Arlington, Arlington, TX 76019, USA c Semiconductor Materials Laboratory, Korea Institute of Science and Technology, Cheongryang, 130-650 Seoul, South Korea |
| Abstract: | We have performed molecular dynamics simulations of the defect formation associated with the Staebler-Wronski (SW) effect in a-Si:H using 224 and 231 atom supercells and employing semiempirical Si-Si and Si-H total energy functionals. The role of hydrogen in the defect formation within the bond breaking model of the SW effect has been investigated for both large supercells. The results suggest that, within this model, H can be important in weakening the normal Si-Si bonds which break to produce defects in the SW effect. |
| Keywords: | A Amorphous materials D Defects |
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