Speaker
Description
Heterostructured two-dimensional (2D) material, particularly van der Waals heterostructures (vdW)[1], are promising photocatalysts because of their adjustable optoelectronic properties such as efficient carrier separation[2] and type-II band alignment[3]. The layers of vdW heterostructures are assembled in a highly regulated sequence thus providing a platform for creating novel materials and novel peculiarities in nanoelectronics. In this work, we used density functional theory to investigate the optoelectronic and photocatalytic properties of novel GeC-MX2 vdW heterostructures for photocatalysis applications. AIMD simulations show that the GeC-MX2 heterostructures are thermally stable. The optical absorption spectrum indicates that these heterostructures have a considerable optical absorption in the visible range. The type-II band alignment in GeC-MoS2 and GeC-WS2 enables the photogenerated electron-hole pairs to be separated continuously. The electrons transfer from GeC to MX2 monolayer leads to a built-in electric field at the interface. This induced electric field is essential for preventing the recombination of the photogenerated charges. Moreover, the band-edge locations suggest that GeC-MX2 heterostructures can be used as water-splitting photocatalysts. Therefore, we expect that the optoelectronic properties of these novel GeC-MX2 heterostructures will find practical utilization in future photocatalysis applications.
The present research has been published (Phys. Chem. Chem. Phys. 25. 11169, 2023) and received support from the project “Novel nanostructures for Engineering Applications” No. CZ.02.1.01/0.0.0.0/16_026/0008396, and e-INFRA CZ (ID: 90140)
References
[1] A. K. Geim and I. V. Grigorieva, Nature, 2013, 499, 419–425.
[2] Y. Bai, Q. Zhang, N. Xu, K. Deng and E. Kan, J. Phys. Chem. C, 2018, 122, 15892–15902.
[3] Z. Zhang, Q. Qian, B. Li and K. J. Chen, ACS Appl. Mater. Interfaces, 2018, 10, 17419–17426.
