Citation: Xi Fu, Houyong Yang, Ling Fu, Chaozheng He, Jinrong Huo, Jiyuan Guo, Liming Li. Prediction of semiconducting SiP₂ monolayer with negative Possion's ratio, ultrahigh carrier mobility and CO₂ capture ability[J]. Chinese Chemical Letters, ;2021, 32(3): 1089-1094. doi: 10.1016/j.cclet.2020.08.031 shu

Prediction of semiconducting SiP₂ monolayer with negative Possion's ratio, ultrahigh carrier mobility and CO₂ capture ability

Xi Fu ^a ,
Houyong Yang ^{b, c} ,
Ling Fu ^{d, *,} ,
Chaozheng He ^{b, c, **,} ,
Jinrong Huo ^{b, c} ,
Jiyuan Guo ^e ,
Liming Li ^a

a.
College of Science, Hunan Universtiy of Science and Engineering, Yongzhou 425199, China
b.
Institute of Environmental and Energy Catalysis, School of Materials Science and Chemical Engineering, Xi'an Technological University, Xi'an 710021, China
c.
Shaanxi Key Laboratory of Optoelectronic Functional Materials and Devices, School of Materials Science and Chemical Engineering, Xi'an Technological University, Xi'an 710021, China
d.
College of Resources and Environmental Engineering, Tianshui Normal University, Tianshui 741001, China
e.
School of Science, Jiangsu University of Science and Technology, Zhenjiang 212003, China

^**

ful263@nenu.edu.cn

hecz2019@xatu.edu.cn

Received Date: 10 July 2020
Revised Date: 12 August 2020
Accepted Date: 18 August 2020
Available Online: 19 August 2020

Figures(6)

Using particle swarm optimization (PSO) methodology for crystal structure prediction, we predicted a novel two-dimensional (2D) monolayer of silicide diphosphorus compound: SiP₂, which exhibits good stability as examined via cohesive energy, mechanical criteria, molecular dynamics simulation and all positive phonon spectrum, respectively. The SiP₂ monolayer is an indirect semiconductor with the band gap as 1.8484 eV (PBE) or 2.681 eV (HSE06), which makes it more advantageous for high-frequency-response optoelectronic materials. Moreover, the monolayer is a relatively hard auxetic material with negative Possion's ratios, and also possesses a ultrahigh carrier mobility (1.069×10⁵ cm² V^-1 s^-1) which is approximately four times the maximum value in phosphorene and comparable to the value of graphene and CP monolayers. Furthermore, the effects of strains on band structures and optical properties of SiP₂ monolayer have been studied, as well as CO₂ molecules can be strongly chemically adsorbed on the SiP₂ monolayer. A semiconductor-to-metal transition for -9.5% strain ratio case and a huge optical absorption capacity on the order of 10⁶ cm^-1 in visible region present. These theoretical findings endow SiP₂ Monolayer to be a novel 2D material holding great promises for applications in high-performance electronics, optoelectronics, mechanics and CO₂ capturing material.
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通讯作者: 陈斌, bchen63@163.com

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沈阳化工大学材料科学与工程学院沈阳 110142

Prediction of semiconducting SiP2 monolayer with negative Possion's ratio, ultrahigh carrier mobility and CO2 capture ability

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通讯作者: 陈斌, bchen63@163.com

Prediction of semiconducting SiP₂ monolayer with negative Possion's ratio, ultrahigh carrier mobility and CO₂ capture ability