1 Chaofeng Hou, Ji Xu, Wei Ge GTC 2012 Petascale molecular dynamics simulation of crystalline silicon on Tianhe-1A May 17, 2012 The EMMS group State Key Laboratory of Multi-Phase Complex System Institute of Process Engineering (IPE) Chinese Academy of Sciences (CAS)
This document is posted to help you gain knowledge. Please leave a comment to let me know what you think about it! Share it to your friends and learn new things together.
Transcript
1
Chaofeng Hou, Ji Xu, Wei Ge
GTC 2012
Petascale molecular dynamics simulation of
crystalline silicon on Tianhe-1A
May 17, 2012
The EMMS group
State Key Laboratory of Multi-Phase Complex System
Institute of Process Engineering (IPE)
Chinese Academy of Sciences (CAS)
2
Background
Silicon and its applications
• Microelectronics
• Solar Energy
PV Panel Chip
Unit cell
for crystalline silicon
Simulation of Crystalline Silicon:
for What ?
1. Bulk properties of silicon materials
2. Defects and dopants effect in silicon crystal
3. Silicon nanostructure, chemical reactions,
nano devices and components, etc.
4
Surface, Grain boundary
(Advanced Materials 2010,
(Chemistry of Materials 2008, 20, 1239)
One Dimensional Silicon Structure
e.g. Si Nanowires
Transistor: FET, MOS
Sensor, LCD
Thermoelectric devices
D – nm, L – µm~mm
5
DOI: 10.1002/adma.201001784)
Importance of Size/Scale in Simulation
1. Finite size effect
For traditional MD, ΔT = 10 Co/25nm is at least
needed, that is: 4 × 108 Co/m irrational
Conflict with linear response theory
2. Low defect /dopant concentration
In general, only 1015 defects /cm3 = 1 / (100 nm)3