Work

Exciton-Defect Interaction and Optical Properties from a First-Principles T-Matrix Approach

Year: 2026

Type: article

Abstract: High Resolution Image Download MS PowerPoint Slide Understanding exciton-defect interactions is critical for optimizing optoelectronic and quantum information applications in many materials. However, ab initio 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 2 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.

Source: Nano Letters

DOI: 10.1021/acs.nanolett.5c04479

Authors: Yang-hao Chan, Jonah B. Haber, Mit H. Naik, Diana Y. Qiu, Felipe H. da Jornada

Institutions: Institute of Atomic and Molecular Sciences, Academia Sinica, Academia Sinica, Stanford University, The University of Texas at Austin, Yale University

Language: English

Topic: 2D Materials and Applications

Subfield: Materials Chemistry

Field: Materials Science

Domain: Physical Sciences

Open Access status: hybrid

Estimated APC paid: $4,500