Citation

Yeoh, Keat Hoe and Chew, K. -H. and Chang, Robin Yee Hui and Yoon, Tiem Leong and Ong, Duu Sheng (2022) The effect of vacancy defects on the electromechanical properties of monolayer NiTe2 from first principles calculations. Physical Chemistry Chemical Physics, 24 (48). pp. 29952-29960. ISSN 1463-9076

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Abstract

The electromechanical properties of monolayer 1-T NiTe2 under charge actuation were investigated using first-principles density functional theory (DFT) calculations. Monolayer 1-T NiTe2 in its pristine form has a work area density per cycle of up to 5.38 MJ m−3 nm upon charge injection and it can generate a strain and a stress of 1.51% and 0.96 N m−1, respectively. We found that defects in the form of vacancies can be exploited to modulate the electromechanical properties of this material. The presence of Ni-vacancies can further enhance the generated stress by 22.5%. On the other hand, with Te-vacancies, it is possible to improve the work area density per cycle by at least 145% and also to enhance the induced strain from 1.51% to 2.92%. The effect of charge polarity on the contraction and expansion of monolayer 1T-NiTe2 was investigated. Due to its excellent environmental stability and good electromechanical properties, monolayer NiTe2 is considered to be a promising electrode material for electroactive polymer (EAP) based actuators.

Item Type:	Article
Uncontrolled Keywords:	Electromechanical properties, electrode material, electroactive polymer (EAP)
Subjects:	T Technology > TK Electrical engineering. Electronics Nuclear engineering > TK7800-8360 Electronics
Divisions:	Faculty of Engineering (FOE)
Depositing User:	Ms Nurul Iqtiani Ahmad
Date Deposited:	12 Jan 2023 01:13
Last Modified:	12 Jan 2023 01:13
URII:	http://shdl.mmu.edu.my/id/eprint/11061

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