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Electronic Band Gap of ZnO under Triaxial Strain

Electronic Band Gap of ZnO under Triaxial Strain
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摘要 The effect of triaxial strains on the band gap of wurtzite ZnO has been investigated by the first principles calculations. The results indicate that, after application of triaxial strain, the wurtzite ZnO is still a direct band gap semiconductor with conduction- and valence-band minima remains at the F point. Comparing with the unstrained ZnO, the Eg at F point increases under compressive strain but decreases under tensile strain. This triaxial strain model is in better agreement with the experimental results than the widely-employed in-plane biaxial strain model, thus providing a more accurate explanation on the behaviors of ZnO thin film under threedimensional strain. The effect of triaxial strains on the band gap of wurtzite ZnO has been investigated by the first principles calculations. The results indicate that, after application of triaxial strain, the wurtzite ZnO is still a direct band gap semiconductor with conduction- and valence-band minima remains at the F point. Comparing with the unstrained ZnO, the Eg at F point increases under compressive strain but decreases under tensile strain. This triaxial strain model is in better agreement with the experimental results than the widely-employed in-plane biaxial strain model, thus providing a more accurate explanation on the behaviors of ZnO thin film under threedimensional strain.
出处 《Journal of Wuhan University of Technology(Materials Science)》 SCIE EI CAS 2013年第1期48-51,共4页 武汉理工大学学报(材料科学英文版)
基金 Funded by the Hebei Provincial Natural Science Foundation(Nos.E2011210009, E2009000901, B2012210004) Hebei Province Education Department Project(No.2009155)
关键词 first principles calculations ZNO STRAIN band gap first principles calculations ZnO strain band gap
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