Critical assessment of $G_0W_0$ calculations for 2D materials: the example of monolayer MoS$_2$
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arXiv
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| Autores principales: | , , , , , |
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| Formato: | Preprint |
| Publicado: |
2023
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| _version_ | 1866909178567589888 |
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| author | Pela, Ronaldo Rodrigues Vona, Cecilia Lubeck, Sven Alex, Ben Oliva, Ignacio Gonzalez Draxl, Claudia |
| author_facet | Pela, Ronaldo Rodrigues Vona, Cecilia Lubeck, Sven Alex, Ben Oliva, Ignacio Gonzalez Draxl, Claudia |
| contents | Two-dimensional (2D) materials combine many fascinating properties that make them more interesting than their three-dimensional counterparts for a variety of applications. For example, 2D materials exhibit stronger electron-phonon and electron-hole interactions, and their energy gaps and effective carrier masses can be easily tuned. Surprisingly, published band gaps of several 2D materials obtained with the $GW$ approach, the state-of-the-art in electronic-structure calculations, are quite scattered. The details of these calculations, such as the underlying geometry, the starting point, the inclusion of spin-orbit coupling, and the treatment of the Coulomb potential can critically determine how accurate the results are. Taking monolayer MoS$_2$ as a representative material, we employ the linearized augmented planewave + local orbital method to systematically investigate how all these aspects affect the quality of $G_0W_0$ calculations, and also provide a summary of literature data. We conclude that the best overall agreement with experiments and coupled-cluster calculations is found for $G_0W_0$ results with HSE06 as a starting point including spin-orbit coupling, a truncated Coulomb potential, and an analytical treatment of the singularity at $q=0$. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2310_04198 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | Critical assessment of $G_0W_0$ calculations for 2D materials: the example of monolayer MoS$_2$ Pela, Ronaldo Rodrigues Vona, Cecilia Lubeck, Sven Alex, Ben Oliva, Ignacio Gonzalez Draxl, Claudia Materials Science Other Condensed Matter Chemical Physics Two-dimensional (2D) materials combine many fascinating properties that make them more interesting than their three-dimensional counterparts for a variety of applications. For example, 2D materials exhibit stronger electron-phonon and electron-hole interactions, and their energy gaps and effective carrier masses can be easily tuned. Surprisingly, published band gaps of several 2D materials obtained with the $GW$ approach, the state-of-the-art in electronic-structure calculations, are quite scattered. The details of these calculations, such as the underlying geometry, the starting point, the inclusion of spin-orbit coupling, and the treatment of the Coulomb potential can critically determine how accurate the results are. Taking monolayer MoS$_2$ as a representative material, we employ the linearized augmented planewave + local orbital method to systematically investigate how all these aspects affect the quality of $G_0W_0$ calculations, and also provide a summary of literature data. We conclude that the best overall agreement with experiments and coupled-cluster calculations is found for $G_0W_0$ results with HSE06 as a starting point including spin-orbit coupling, a truncated Coulomb potential, and an analytical treatment of the singularity at $q=0$. |
| title | Critical assessment of $G_0W_0$ calculations for 2D materials: the example of monolayer MoS$_2$ |
| topic | Materials Science Other Condensed Matter Chemical Physics |
| url | https://arxiv.org/abs/2310.04198 |