TiX2 (X=Cl, Br, I) monolayer and type II heterostructures as promising efficient solar cells

Xingyong Huang; Luo Yan; Yong Zhou; Wei Zhang; Xiumin Xie; Qiang Xu; You Wang; Liujiang Zhou; Haizhi Song

doi:10.1117/12.2585304

4 December 2020 TiX₂ (X=Cl, Br, I) monolayer and type II heterostructures as promising efficient solar cells

Xingyong Huang, Luo Yan, Yong Zhou, Wei Zhang, Xiumin Xie, Qiang Xu, You Wang, Liujiang Zhou, Haizhi Song

Proceedings Volume 11617, International Conference on Optoelectronic and Microelectronic Technology and Application; 116172C (2020) https://doi.org/10.1117/12.2585304
Event: International Conference on Optoelectronic and Microelectronic Technology and Application, 2020, Nanjing, China

Abstract

A series of two-dimensional TiX₂ (X=Cl, Br, I) monolayers and their corresponding van der Waals heterostructures were predicted by the first-principle calculations. The dynamic and thermodynamic stability of TiX₂ (X=Cl, Br, I) monolayers are confirmed by the phonon spectra and molecular dynamics simulations, respectively. The Heyd-Scuseria-Ernzerhof-based band values are 0.311-0.989 eV, showing the tunable transition probability between valence and conduction band. Additionally, the significant visible-light absorption coefficient (~ 10⁵ cm^-1) and high power conversion efficiency (~12%) of TiBr₂/TiCl₂ heterojunctions provide promising potentials for solar cells.

Citation Download Citation

Xingyong Huang, Luo Yan, Yong Zhou, Wei Zhang, Xiumin Xie, Qiang Xu, You Wang, Liujiang Zhou, and Haizhi Song "TiX₂ (X=Cl, Br, I) monolayer and type II heterostructures as promising efficient solar cells", Proc. SPIE 11617, International Conference on Optoelectronic and Microelectronic Technology and Application, 116172C (4 December 2020); https://doi.org/10.1117/12.2585304

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