Optical and thermoelectric properties of non-Janus CuI and AgI, and Janus Cu2BrI and Ag2BrI monolayers by many-body perturbation theory

verfasst von

Mohammad Ali Mohebpour, Bohayra Mortazavi, Xiaoying Zhuang, Meysam Bagheri Tagani

Abstract

In an outstanding experimental advance in the field of two-dimensional nanomaterials, cuprous iodide (CuI) and silver iodide (AgI) monolayers have been grown via a novel graphene encapsulation synthesis approach [K. Mustonen, Adv. Mater. 34, 2106922 (2022)0935-964810.1002/adma.202106922]. Inspired by this accomplishment, we conduct first-principles calculations to investigate the elastic, phonon, and electron thermal transport, electronic, and optical properties of the non-Janus CuI and AgI and Janus Cu2BrI and Ag2BrI monolayers. Electronic and excitonic optical properties are elaborately studied using the many-body perturbation theory on the basis of GW approximation. Our results indicate that these novel systems are stable but with soft elastic modulus and ultralow lattice thermal conductivity. It is also shown that the studied monolayers are wide-gap semiconductors with exciton binding energies close to 1 eV. The spin-orbit induced band splitting of Janus monolayers are increased more than 100% under a uniaxial strain of 3%, and for non-Janus monolayers, a noticeable increase is observed under a perpendicular electric field. Thermoelectric efficiency of silver-based monolayers is higher than 1.2, making them promising candidates for next-generation thermoelectric devices. The presented first-principles results provide a deep understanding of the stability, thermal transport, and tunable optoelectronic properties of CuI, AgI, Cu2BrI, and Ag2BrI monolayers, which can serve as a guide for the oncoming studies.

Organisationseinheit(en)

Institut für Photonik
PhoenixD: Simulation, Fabrikation und Anwendung optischer Systeme

Externe Organisation(en)

Guilan University

Typ

Artikel

Journal

Physical Review B

Band

106

ISSN

2469-9950

Publikationsdatum

07.09.2022

Publikationsstatus

Veröffentlicht

Peer-reviewed

Ja

ASJC Scopus Sachgebiete

Elektronische, optische und magnetische Materialien, Physik der kondensierten Materie

Elektronische Version(en)

https://doi.org/10.48550/arXiv.2204.10056 (Zugang: Offen)
https://doi.org/10.1103/PhysRevB.106.125405 (Zugang: Geschlossen)