Abstract
Molecular dynamics (MD) simulation was employed to examine the deformation and phase transformation of mono-crystalline Si nanowire (SiNW) subjected to tensile stress. The techniques of coordination number (CN) and centro-symmetry parameter (CSP) were used to monitor and elucidate the detailed mechanisms of the phase transformation throughout the loading process in which the evolution of structural phase change and the dislocation pattern were identified. Therefore, the relationship between phase transformation and dislocation pattern was established and illustrated. In addition, the electrical resistance and conductivity of SiNW were evaluated by using the concept of virtual electric source during loading and unloading similar to in situ electrical measurements. The effects of temperature on phase transformation of mono-crystalline SiNWs for three different crystallographically oriented surfaces were investigated and discussed. Simulation results show that, with the increase of applied stress, the dislocations are initiated first and then the phase transformation such that the total energy of the system tends to approach a minimum level. Moreover, the electrical resistance of (001)- rather than (011)- and (111)-oriented SiNWs was changed before failure. As the stress level of the (001) SiNW reaches 24 GPa, a significant amount of metallic Si-II and amorphous phases is produced from the semiconducting Si-I phase and leads to a pronounced decrease of electrical resistance. It was also found that as the temperature of the system is higher than 500 K, the electrical resistance of (001) SiNW is significantly reduced through the process of axial elongation.
| Original language | English |
|---|---|
| Article number | 240 |
| Journal | Crystals |
| Volume | 9 |
| Issue number | 5 |
| DOIs | |
| Publication status | Published - 2019 May |
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All Science Journal Classification (ASJC) codes
- Chemical Engineering(all)
- Materials Science(all)
- Condensed Matter Physics
- Inorganic Chemistry
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Nanoscale mechanical and mechanically-induced electrical properties of silicon nanowires. / Lin, Yen Hung; Chen, Tei Chen.
In: Crystals, Vol. 9, No. 5, 240, 05.2019.Research output: Contribution to journal › Article
TY - JOUR
T1 - Nanoscale mechanical and mechanically-induced electrical properties of silicon nanowires
AU - Lin, Yen Hung
AU - Chen, Tei Chen
PY - 2019/5
Y1 - 2019/5
N2 - Molecular dynamics (MD) simulation was employed to examine the deformation and phase transformation of mono-crystalline Si nanowire (SiNW) subjected to tensile stress. The techniques of coordination number (CN) and centro-symmetry parameter (CSP) were used to monitor and elucidate the detailed mechanisms of the phase transformation throughout the loading process in which the evolution of structural phase change and the dislocation pattern were identified. Therefore, the relationship between phase transformation and dislocation pattern was established and illustrated. In addition, the electrical resistance and conductivity of SiNW were evaluated by using the concept of virtual electric source during loading and unloading similar to in situ electrical measurements. The effects of temperature on phase transformation of mono-crystalline SiNWs for three different crystallographically oriented surfaces were investigated and discussed. Simulation results show that, with the increase of applied stress, the dislocations are initiated first and then the phase transformation such that the total energy of the system tends to approach a minimum level. Moreover, the electrical resistance of (001)- rather than (011)- and (111)-oriented SiNWs was changed before failure. As the stress level of the (001) SiNW reaches 24 GPa, a significant amount of metallic Si-II and amorphous phases is produced from the semiconducting Si-I phase and leads to a pronounced decrease of electrical resistance. It was also found that as the temperature of the system is higher than 500 K, the electrical resistance of (001) SiNW is significantly reduced through the process of axial elongation.
AB - Molecular dynamics (MD) simulation was employed to examine the deformation and phase transformation of mono-crystalline Si nanowire (SiNW) subjected to tensile stress. The techniques of coordination number (CN) and centro-symmetry parameter (CSP) were used to monitor and elucidate the detailed mechanisms of the phase transformation throughout the loading process in which the evolution of structural phase change and the dislocation pattern were identified. Therefore, the relationship between phase transformation and dislocation pattern was established and illustrated. In addition, the electrical resistance and conductivity of SiNW were evaluated by using the concept of virtual electric source during loading and unloading similar to in situ electrical measurements. The effects of temperature on phase transformation of mono-crystalline SiNWs for three different crystallographically oriented surfaces were investigated and discussed. Simulation results show that, with the increase of applied stress, the dislocations are initiated first and then the phase transformation such that the total energy of the system tends to approach a minimum level. Moreover, the electrical resistance of (001)- rather than (011)- and (111)-oriented SiNWs was changed before failure. As the stress level of the (001) SiNW reaches 24 GPa, a significant amount of metallic Si-II and amorphous phases is produced from the semiconducting Si-I phase and leads to a pronounced decrease of electrical resistance. It was also found that as the temperature of the system is higher than 500 K, the electrical resistance of (001) SiNW is significantly reduced through the process of axial elongation.
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U2 - 10.3390/cryst9050240
DO - 10.3390/cryst9050240
M3 - Article
AN - SCOPUS:85067027008
VL - 9
JO - Crystals
JF - Crystals
SN - 2073-4352
IS - 5
M1 - 240
ER -