Semiconductor-to-metal phase transition in monolayer ZrS < inf> 2 : GGA+U study
Document Type
Conference Proceeding
Publication Date
6-24-2015
Abstract
© 2015 AIP Publishing LLC. We report structural and electronic properties of ZrS 2 monolayer within density functional theory (DFT) by inclusion of Hubbard on-site Coulomb and exchange interactions. The importance of on-site interactions for both ZrS 2 bulk and monolayer has been highlighted that significantly improves the electronic band-gap. It is demonstrated that mechanical strain induces structural phase transition that results in semiconductor-to-metal transition in monolayer ZrS 2 . This phenomenon has important implications in technological applications such as flexible, low power and transparent electronic devices.
Publication Title
AIP Conference Proceedings
Recommended Citation
Kumar, A.,
He, H.,
Pandey, R.,
Ahluwalia, P.,
&
Tankeshwar, K.
(2015).
Semiconductor-to-metal phase transition in monolayer ZrS < inf> 2 : GGA+U study.
AIP Conference Proceedings,
1665.
http://doi.org/10.1063/1.4917996
Retrieved from: https://digitalcommons.mtu.edu/michigantech-p/8992
