Physics of excitons in layered BiI\(_{3}\). Effects of dimensionality and crystal anisotropy

We carry out a detailed theoretical study of the electronic and optical properties of bulk and monolayer bismuth triiodide (BiI\(_{3}\)), a layered metal halide, using the ab initio GW+BSE scheme with a full spinorial formulation. We discuss in detail the effects due to the change of dimensionality...

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Bibliographic Details
Published in:arXiv.org 2023-10
Main Authors: Cervantes-Villanueva, Jorge, Paleari, Fulvio, García-Cristóbal, Alberto, Sangalli, Davide, Molina-Sánchez, Alejandro
Format: Article
Language:English
Subjects:
Anisotropy
Bismuth
Excitons
Metal halides
Optical properties
Optoelectronics
Quantum confinement
Spin-orbit interactions
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Summary:We carry out a detailed theoretical study of the electronic and optical properties of bulk and monolayer bismuth triiodide (BiI\(_{3}\)), a layered metal halide, using the ab initio GW+BSE scheme with a full spinorial formulation. We discuss in detail the effects due to the change of dimensionality and the role of spin-orbit coupling. Moreover, we compute the exciton dispersion by solving the BSE at finite momentum, also analysing transverse (TE) and longitudinal (LE) excitons, and the L-T splitting at \(\bf{q}\approx\Gamma\). The results provide a reference for future experimental measurements. In addition, the interplay between spin-orbit coupling and large binding energy, together with the role of quantum confinement, confirm that BiI\(_{3}\) is an interesting material for opto-electronic applications and show that it is a good candidate for the study of exciton dynamics.
ISSN:2331-8422