Details
| Original language | English |
|---|---|
| Article number | 125405 |
| Journal | Physical Review B |
| Volume | 106 |
| Issue number | 12 |
| Publication status | Published - 7 Sept 2022 |
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.
ASJC Scopus subject areas
- Materials Science(all)
- Electronic, Optical and Magnetic Materials
- Physics and Astronomy(all)
- Condensed Matter Physics
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In: Physical Review B, Vol. 106, No. 12, 125405, 07.09.2022.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Optical and thermoelectric properties of non-Janus CuI and AgI, and Janus Cu2BrI and Ag2BrI monolayers by many-body perturbation theory
AU - Mohebpour, Mohammad Ali
AU - Mortazavi, Bohayra
AU - Zhuang, Xiaoying
AU - Tagani, Meysam Bagheri
N1 - Funding Information: B.M. and X.Z. appreciate the funding by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under Germany's Excellence Strategy within the Cluster of Excellence PhoenixD (EXC 2122, Project ID 390833453). B.M. is greatly thankful to the VEGAS cluster at the Bauhaus University of Weimar for providing the computational resources.
PY - 2022/9/7
Y1 - 2022/9/7
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=85138454332&partnerID=8YFLogxK
U2 - 10.48550/arXiv.2204.10056
DO - 10.48550/arXiv.2204.10056
M3 - Article
AN - SCOPUS:85138454332
VL - 106
JO - Physical Review B
JF - Physical Review B
SN - 2469-9950
IS - 12
M1 - 125405
ER -