期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 113, 期 22, 页码 9516-9519出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp9035309
关键词
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资金
- Singapore Ministry of Education Academic Research Fund Tier 2
- National Natural Science Foundation of China [10804030]
- Key Project of Chinese Ministry of Education [209088]
- Scientific Research Fund of Hunan Provincial Education Department [0813052]
We have investigated band gap variation of semiconductor nanocrystals based on the extension of the bond-order-length-strength (BOLS) correlation mechanism to the pressure domain with the local bond average (LBA) approach. An analytical solution has been developed to connect the band gap energy with the bonding identities by considering the joint effects of size and pressure and the nature of the bond involved, which is consistent with understanding the interdependence of these quantities and their common atomistic origin. It has been clarified that the bond contraction associated with the single bond energy strength originates with size- and pressure-induced change, leading to crystal potential variation. Theoretical results are in agreement with the experimental measurements.
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