Ab initio study of tunable band gap of monolayer and bilayer phosphorene by the vertical electronic field

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• 作者：Tao Wang 汪涛 ; Wei Guo ; Luowei Wen ; Yan Liu…
• 关键词：Key wordsphosphorene ; bandgap ; electric field
• 刊名：Journal of Wuhan University of Technology-Mater. Sci. Ed.
• 出版年：2017
• 出版时间：February 2017
• 年：2017
• 卷：32
• 期：1
• 页码：213-216
• 全文大小：
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Materials Science, general;
• 出版者：Wuhan University of Technology
• ISSN：1993-0437
• 卷排序：32

文摘

Using the ab initio plane-wave ultrasoft pseudopotential method based on generalized gradient approximation (GGA), we investigated the band-gap tuning in monolayer phosphorene (MLP) and bilayer phosphorene (BLP) by external electric fields applied perpendicular to the layers. The band continuously decreases with increasing applied electric fields, eventually rendering them metallic. For MLP, the phenomenon is explained in the light of the giant Stark effect, which is essentially characterized by the interlayer spacing, for the rate of change of bandgap with applied external field. The atomic distance and charges also contribute to the semiconductor-metal transition. The BLP is more sensitive to electric fields than MLP, since their charges are rearranged among bilayers and the bandgap can dramatically drop in terms of electronic field. The results show the bandgap will change for the fabrication of novel electronic and photonic devices.