Computational studies on functionalized Janus MXenes MM′CT<sub>2</sub>, (M, M′ = Zr, Ti, Hf, M ≠ M′; T = –O, –F, –OH): photoelectronic properties and potential photocatalytic activities
Kuangwei Xiong, Ziqiang Cheng, Jianpeng Liu, Pengfei Liu, Zhenfa Zi
Abstract
-I), high carrier mobility, and promising oxidization capability of photoinduced holes. Additionally, their indirect-gap, spatially separated electron-hole pairs, and the dramatic difference between the mobilities of electrons and holes could significantly limit the recombination of photoinduced electron-hole pairs. Our results indicate that the functionalized Janus MXene monolayers are ideal and promising materials for application in visible light-driven photocatalysis.
Topics & Concepts
JanusMXenesPhotocatalysisMonolayerMaterials scienceElectronTransition metalAbsorption (acoustics)Visible spectrumPhotonicsPhotochemistryNanotechnologyOptoelectronicsChemistryPhysicsQuantum mechanicsComposite materialBiochemistryCatalysisMXene and MAX Phase MaterialsAdvanced Photocatalysis Techniques2D Materials and Applications