Exciton-Defect Interaction and Optical Properties from a First-Principles T-Matrix Approach.
basic_science · Level V
Where this comes from
- Record sourced from PubMed, PMID 41527337.
- Also identified by DOI 10.1021/acs.nanolett.5c04479 and PMC identifier 12856894.
- Licence recorded as CC BY.
- The licence permits redistribution, so the abstract is shown in full and the full text is available from the publisher.
Abstract
Understanding exciton-defect interactions is critical for optimizing optoelectronic and quantum information applications in many materials. However, <i>ab initio</i> simulations of material properties with defects are often limited to high defect density. Here, we study effects of exciton-defect interactions on optical absorption and photoluminescence spectra in monolayer MoS<sub>2</sub> using a first-principles T-matrix approach. We demonstrate that exciton-defect bound states can be captured by the disorder-averaged Green's function with the T-matrix approximation and further analyze their optical properties. Our approach yields photoluminescence spectra in good agreement with experiments and provides a new, computationally efficient framework for simulating optical properties of disordered 2D materials from first-principles.