First-principles calculations of the electronic and optical properties of penta-graphene monolayer: study of many-body effects
Fuente:
arXiv
Saved in:
| Main Authors: | , , |
|---|---|
| Format: | Preprint |
| Published: |
2024
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1866913191789854720 |
|---|---|
| author | Minaie, Babak Ketabi, Seyed A. De Sousa, José M. |
| author_facet | Minaie, Babak Ketabi, Seyed A. De Sousa, José M. |
| contents | In the present work, first-principles calculations based on the density functional theory (DFT), GW approximation and Bethe-Salpeter equation (BSE) are performed to study the electronic and optical properties of penta-graphene (PG) monolayer. The results indicated that PG is a semiconductor with an indirect band gap of approximately 2.32 eV at the DFT- GGA level. We found that the utilization of the GW approximation based on many-body perturbation theory led to an increase in the band gap, resulting in a quasi-direct gap of 5.35 eV. Additionally, we employed the G0W0 - RP A and G0W0 - BSE approximations to calculate the optical spectra in the absence and in the presence of electron-hole interaction, respectively. The results demonstrated that the inclusion of electron-hole interaction caused a red-shift of the absorption spectrum towards lower energies compared to the spectrum obtained from the G0W0 - RP A approximation. With the electron-hole interaction, it is found that the optical absorption spectra are dominated by the first bound exciton with a significant binding energy 3.07 eV. The study concluded that the PG monolayer, with a wider band gap and enhanced excitonic effects, holds promise as a suitable candidate for the design and fabrication of optoelectronic components. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2401_05429 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | First-principles calculations of the electronic and optical properties of penta-graphene monolayer: study of many-body effects Minaie, Babak Ketabi, Seyed A. De Sousa, José M. Computational Physics Materials Science 00-XX J.2.0; I.6.0 In the present work, first-principles calculations based on the density functional theory (DFT), GW approximation and Bethe-Salpeter equation (BSE) are performed to study the electronic and optical properties of penta-graphene (PG) monolayer. The results indicated that PG is a semiconductor with an indirect band gap of approximately 2.32 eV at the DFT- GGA level. We found that the utilization of the GW approximation based on many-body perturbation theory led to an increase in the band gap, resulting in a quasi-direct gap of 5.35 eV. Additionally, we employed the G0W0 - RP A and G0W0 - BSE approximations to calculate the optical spectra in the absence and in the presence of electron-hole interaction, respectively. The results demonstrated that the inclusion of electron-hole interaction caused a red-shift of the absorption spectrum towards lower energies compared to the spectrum obtained from the G0W0 - RP A approximation. With the electron-hole interaction, it is found that the optical absorption spectra are dominated by the first bound exciton with a significant binding energy 3.07 eV. The study concluded that the PG monolayer, with a wider band gap and enhanced excitonic effects, holds promise as a suitable candidate for the design and fabrication of optoelectronic components. |
| title | First-principles calculations of the electronic and optical properties of penta-graphene monolayer: study of many-body effects |
| topic | Computational Physics Materials Science 00-XX J.2.0; I.6.0 |
| url | https://arxiv.org/abs/2401.05429 |