Citation: Rui-Feng LI, Xin-Jiang YU, Cui-Lian WEN, Ying-Gan ZHANG, Hui-Ling LIN, Bai-Sheng SA. Unexpected Carrier Mobility Anisotropy in the Two-dimensional Ca₂Si Monolayer from First-principles Calculations[J]. Chinese Journal of Structural Chemistry, ;2020, 39(7): 1243-1251. doi: 10.14102/j.cnki.0254–5861.2011–2571 shu

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

a.
Multiscale Computational Materials Facility, and Key Laboratory of Eco-materials Advanced Technology, College of Materials Science and Engineering, Fuzhou University, Fuzhou 350100, China
b.
College of Materials, Xiamen University, Xiamen 361005, China
c.
College of Mathematics and Informatics, Fujian Normal University, Fuzhou 350100, China

Corresponding author: Cui-Lian WEN, clwen@fzu.edu.cn Bai-Sheng SA, bssa@fzu.edu.cn
Received Date: 16 August 2019
Accepted Date: 24 November 2019

Fund Project: the National Key Research and Development Program of China 2017YFB0701700the National Natural Science Foundation of China 21973012the Natural Science Foundation of Fujian Province 2016J05003

Figures(5)

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.
- two-dimensional materials,
- Ca₂Si,
- monolayer,
- first-principles calculations,
- carrier mobility
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Unexpected Carrier Mobility Anisotropy in the Two-dimensional Ca₂Si Monolayer from First-principles Calculations