The band gap modulation of monolayer Ti2CO2 by strain

Ti 2 C is the thinnest member in the MXene family with great potential for applications. In the present study, we have investigated the band gap modulation of O-terminated Ti 2 C (Ti 2 CO 2 ) monolayer under biaxial or uniaxial strain through first-principles simulation. Our results reveal that mono...

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Main Authors: Yu, Xue-fang, Cheng, Jian-bo, Liu, Zhen-bo, Li, Qing-zhong, Li, Wen-zuo, Yang, Xin, Xiao, Bo
Format: Article
Language:English
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Summary:Ti 2 C is the thinnest member in the MXene family with great potential for applications. In the present study, we have investigated the band gap modulation of O-terminated Ti 2 C (Ti 2 CO 2 ) monolayer under biaxial or uniaxial strain through first-principles simulation. Our results reveal that monolayer Ti 2 CO 2 could undergo an indirect to direct band gap transition under the biaxial strain of ∼4%, and the uniaxial strain of ∼6%. Similarly, the band gap modulation also occurs in monolayer Zr 2 CO 2 and Hf 2 CO 2 when 10% and 14% biaxial strains are applied, respectively. The detailed reasons for the band gap modulation are also discussed. Our studies have crucial implications for the application of monolayer MXene in opto-electronics and optical devices. Monolayer Ti 2 CO 2 : indirect-direct band gap transition under biaxial strain of ∼4% and uniaxial strain of ∼6%.
ISSN:2046-2069
DOI:10.1039/c5ra01586c