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论文类型： 期刊论文

发表时间： 2008-08-04

发表刊物： PHYSICS LETTERS A

收录刊物： SCIE、Scopus

卷号： 372

期号： 32

页面范围： 5372-5376

ISSN号： 0375-9601

关键字： HX ZnO; electronic structure; optical property; first-principles

摘要： First-principles ultrasoft pseudopotential method is applied to study FIX ZnO, which has a novel graphite like hexagonal structure transformed from wurtzite (WZ) phase under tensile stress along [01 (1) over bar0] direction or compressive stress along [0001] direction. The electronic structure and optical properties, including dielectric function, reflectivity and absorption coefficient, of HX ZnO are calculated and compared with those of WZ ZnO under the given uniaxial stress. It is found that HX ZnO is an indirect semiconductor, being different from WZ ZnO. HX ZnO has a dielectric response different from WZ ZnO at ambient conditions or under the given uniaxial stress, especially in the case of E parallel to c. Similar variation is also observed in the reflectivity and absorption coefficient. The variation in the optical properties is attributed to the additional Zn-O bond along c-axis HX ZnO. (C) 2008 Elsevier B.V. All rights reserved.