Unexpected Carrier Mobility Anisotropy in the Two-dimensional Ca2Si Monolayer from First-principles Calculations

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摘要 Development of the nano-electronics requires materials with both high carrier mobility and a sufficiently large electronic band gap. In this work, by means of ab initio calculations, we have predicted a new 2D Ca2Si monolayer with a quasi-planar hexa-coordinate structure. The geometrical structure, stability and electronic properties of Ca2Si monolayer have been systemically investigated. The Ca2Si monolayer is an indirect semiconductor with band gap of about 0.77 eV, which exhibits stable chemical bonding interactions as well as thermal and dynamic stability. Moreover, the carrier mobility in Ca2Si monolayer is electron dominated with a high electron mobility about 4590.47 cm2V-1s-1. It is excited that the 2D Ca2Si monolayer exhibits strong directionally anisotropic carrier mobility, which could effectively facilitate the migration and separation of the generated electron-hole pairs. Our calculations demonstrate that the 2D Ca2Si monolayer is potential for high efficiency solar cells and other nano-electronic applications.

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关键词 ： two-dimensional materials, Ca2Si, monolayer, first-principles calculations, carrier mobility

Abstract：Development of the nano-electronics requires materials with both high carrier mobility and a sufficiently large electronic band gap. In this work, by means of ab initio calculations, we have predicted a new 2D Ca2Si monolayer with a quasi-planar hexa-coordinate structure. The geometrical structure, stability and electronic properties of Ca2Si monolayer have been systemically investigated. The Ca2Si monolayer is an indirect semiconductor with band gap of about 0.77 eV, which exhibits stable chemical bonding interactions as well as thermal and dynamic stability. Moreover, the carrier mobility in Ca2Si monolayer is electron dominated with a high electron mobility about 4590.47 cm2V-1s-1. It is excited that the 2D Ca2Si monolayer exhibits strong directionally anisotropic carrier mobility, which could effectively facilitate the migration and separation of the generated electron-hole pairs. Our calculations demonstrate that the 2D Ca2Si monolayer is potential for high efficiency solar cells and other nano-electronic applications.

Key words： two-dimensional materials Ca2Si, monolayer first-principles calculations carrier mobility

收稿日期: 2019-08-16 出版日期: 2020-07-14

基金资助:Supported by the National Key Research and Development Program of China (No. 2017YFB0701700),the National Natural Science Foundation of China (No. 21973012), and the Natural Science Foundation of Fujian Province (No. 2016J05003)

通讯作者: bssa@fzu.edu.cn E-mail: bssa@fzu.edu.cn

引用本文:

李瑞峰;余新江;温翠莲;张英干;林惠玲;萨百晟. Unexpected Carrier Mobility Anisotropy in the Two-dimensional Ca2Si Monolayer from First-principles Calculations[J]. 结构化学, 2020, 39(07): 1243-1251.
LI Rui-Feng;YU Xin-Jiang;WEN Cui-Lian;ZHANG Ying-Gan;LIN Hui-Lingc SA Bai-Sheng. Unexpected Carrier Mobility Anisotropy in the Two-dimensional Ca2Si Monolayer from First-principles Calculations. CHINESE JOURNAL OF STRUCTURAL CHEMISTRY, 2020, 39(07): 1243-1251.

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http://manu30.magtech.com.cn/jghx/CN/ 或 http://manu30.magtech.com.cn/jghx/CN/Y2020/V39/I07/1243

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