TY - JOUR
T1 - Bandgap modulation in ZNO by size, pressure, and temperature
AU - Li, J. W.
AU - Yang, L. W.
AU - Zhou, Z. F.
AU - Chu, Paul K.
AU - Wang, X. H.
AU - Zhou, J.
AU - Li, L. T.
AU - Sun, Chang Q.
PY - 2010/8/12
Y1 - 2010/8/12
N2 - The effect of crystal size, pressure, temperature, and their coupling on the bandgap (EG) of ZnO crystals have been investigated based on the Hamiltonian perturbation, using the extended BOLS correlation theory. The functional dependence of the EG on the identities (order, nature, length, energy) of the representative bond for a specimen and the response of the bonding identities to the applied stimuli have been established. Theoretical reproduction of the measurements confirms that the EG expansion originates from the bond contraction/compression and bond strength gain due to (i) Goldschmidt-Pauling's rule of bond contraction induced by undercoordination, (ii) low-temperature enhanced stability, and (iii) mechanical energy storage. It is found that the multiple-field coupling effect dominates in the surface skin up to three atomic layers. The presented approach provides a guideline for harnessing the photoluminescence, photoabsorption, and exciton emission from ZnO and other semiconductors as well. © 2010 American Chemical Society.
AB - The effect of crystal size, pressure, temperature, and their coupling on the bandgap (EG) of ZnO crystals have been investigated based on the Hamiltonian perturbation, using the extended BOLS correlation theory. The functional dependence of the EG on the identities (order, nature, length, energy) of the representative bond for a specimen and the response of the bonding identities to the applied stimuli have been established. Theoretical reproduction of the measurements confirms that the EG expansion originates from the bond contraction/compression and bond strength gain due to (i) Goldschmidt-Pauling's rule of bond contraction induced by undercoordination, (ii) low-temperature enhanced stability, and (iii) mechanical energy storage. It is found that the multiple-field coupling effect dominates in the surface skin up to three atomic layers. The presented approach provides a guideline for harnessing the photoluminescence, photoabsorption, and exciton emission from ZnO and other semiconductors as well. © 2010 American Chemical Society.
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U2 - 10.1021/jp104204y
DO - 10.1021/jp104204y
M3 - RGC 21 - Publication in refereed journal
SN - 1932-7447
VL - 114
SP - 13370
EP - 13374
JO - The Journal of Physical Chemistry C
JF - The Journal of Physical Chemistry C
IS - 31
ER -