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Study on Band Structure and Spectrum of Mg x Zn1–x O Based on First Principles

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In order to understand the band features and spectral characteristics of Mg x Zn1–x O as well as its main crystal face in detail, we present here the numerical simulation of the electronic structures of Mg x Zn1–x O superlattice and its main crystal face. The simulations are based on the first principles under the Perdew-Burke-Ernzerh of general gradient approximation in density functional theory using two plane wave pseudo potential and Materials Studio software. The results indicate that Mg doping could bring the 4s electrons of Zn in ZnO into high energy end and that the band gap has a near-linear variation with increasing Mg content. The peaks of Raman spectra and infrared spectra of doping Mg x Zn1–x O undergo a blue shift. The band gaps of different crystal face for Mg x Zn1–x O also near-linearly increase with increasing component ratio x of Mg, whose value is greater than that of the Mg x Zn1–x O superlattice. The computation results are consistent with the experiments which revealed great promises for the development of Mg x Zn1–x O nano-thin film semiconducting material in optoelectronic technology.
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Keywords: CRYSTAL FACE; ENERGY BAND; FIRST PRINCIPLES; INFRARED SPECTRUM; MGXZN1–XO; RAMAN

Document Type: Research Article

Publication date: May 1, 2018

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  • Journal of Nanoelectronics and Optoelectronics (JNO) is an international and cross-disciplinary peer reviewed journal to consolidate emerging experimental and theoretical research activities in the areas of nanoscale electronic and optoelectronic materials and devices into a single and unique reference source. JNO aims to facilitate the dissemination of interdisciplinary research results in the inter-related and converging fields of nanoelectronics and optoelectronics.
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