First-principles investigation of the interaction between pentacene molecules and monolayer transition metal dichalcogenides

Black, Edward James

Abstract

The search for new materials for photonic applications continues to expand, and one promising route is that of van der Waals heterostructures. Assembled layer by layer from atomically thin materials, there are combinations of materials with promising emergent properties. TMDs are strong candidates for photovoltaic and transistor technologies, and the addition of thin films of organic molecules to MoS2 has been shown to lead to beneficial exciton dynamics. Here we investigate two-dimensional pentacene/MX2 (M = Mo, W, X = S, Se) heterostructures in a systematic manner with varying concentration and molecular orientation using ab initio methods. Using DFT and hybrid methods to establish baseline parameters, we examine material band structure and resulting heterostructure band alignments.
We analyze the tuning of the electronic structure of our materials due to heterostructure formation in the various concentrations and molecular orientations, which results in changes to the heterojunction type from that predicted by comparison of the materials out of heterostructure.
This research contributes to understanding how organic molecules can modify the electronic structure of TMDs, offering valuable insights for the development of high-performance, flexible photonic devices. Our results highlight the importance of precise control over molecular interactions and band alignment in designing advanced materials for photovoltaic applications.

Citation

Black, E. J. First-principles investigation of the interaction between pentacene molecules and monolayer transition metal dichalcogenides. (Thesis). Keele University. Retrieved from https://keele-repository.worktribe.com/output/1018715

• Thesis Type: Thesis
• Deposit Date: Dec 16, 2024
• Publicly Available Date: Dec 19, 2024
• Public URL: https://keele-repository.worktribe.com/output/1018715
• Award Date: 2024-12