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论文类型： 期刊论文

发表时间： 2016-05-01

发表刊物： SOLID STATE COMMUNICATIONS

收录刊物： SCIE、EI

卷号： 233

页面范围： 41-45

ISSN号： 0038-1098

关键字： Semiconductors; First-principles calculations; Dielectric response; Elasticity; Optical properties

摘要： A layered ZnO with alpha-BN structure has been studied using first-principles calculations based on density functional theory. The physical properties of the layered ZnO are calculated in terms of dielectric function, infrared reflectance, elastic coefficients, modulus, hardness, and heat capacity. The layered ZnO exhibits a good infrared reflectance with a broad reststrahlen band covering the infrared band below 600 cm(-1). The layered ZnO is predicted to be a material behaving in a brittle manner, with a micro hardness similar to 3.6 times higher than that of the wurtzite ZnO. The temperature-dependent thermodynamic functions suggest that the layered ZnO has the thermal properties similar to those of wurtzite ZnO, but having a little higher Debye temperature above room temperature. (C) 2016 Elsevier Ltd. All rights reserved.