Ab Initio Quantum-Mechanical Predictions of Semiconducting Photocathode Materials
Ab initio Quantum-Mechanical methods are well-established tools for material characterization and discovery in many technological areas. Recently, state-of-the-art approaches based on density-functional theory and many-body perturbation theory were successfully applied to semiconducting alkali antim...
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| Format: | Article |
| Language: | English |
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MDPI AG
2021-08-01
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| Series: | Micromachines |
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| Online Access: | https://www.mdpi.com/2072-666X/12/9/1002 |
| _version_ | 1797518145193246720 |
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| author | Caterina Cocchi Holger-Dietrich Saßnick |
| author_facet | Caterina Cocchi Holger-Dietrich Saßnick |
| author_sort | Caterina Cocchi |
| collection | DOAJ |
| description | Ab initio Quantum-Mechanical methods are well-established tools for material characterization and discovery in many technological areas. Recently, state-of-the-art approaches based on density-functional theory and many-body perturbation theory were successfully applied to semiconducting alkali antimonides and tellurides, which are currently employed as photocathodes in particle accelerator facilities. The results of these studies have unveiled the potential of ab initio methods to complement experimental and technical efforts for the development of new, more efficient materials for vacuum electron sources. Concomitantly, these findings have revealed the need for theory to go beyond the status quo in order to face the challenges of modeling such complex systems and their properties in <i>operando</i> conditions. In this review, we summarize recent progress in the application of ab initio many-body methods to investigate photocathode materials, analyzing the merits and the limitations of the standard approaches with respect to the confronted scientific questions. In particular, we emphasize the necessary trade-off between computational accuracy and feasibility that is intrinsic to these studies, and propose possible routes to optimize it. We finally discuss novel schemes for computationally-aided material discovery that are suitable for the development of ultra-bright electron sources toward the incoming era of artificial intelligence. |
| first_indexed | 2024-03-10T07:26:02Z |
| format | Article |
| id | doaj.art-5a99052a657d42b5aa7ec6671275e97f |
| institution | Directory Open Access Journal |
| issn | 2072-666X |
| language | English |
| last_indexed | 2024-03-10T07:26:02Z |
| publishDate | 2021-08-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Micromachines |
| spelling | doaj.art-5a99052a657d42b5aa7ec6671275e97f2023-11-22T14:15:06ZengMDPI AGMicromachines2072-666X2021-08-01129100210.3390/mi12091002Ab Initio Quantum-Mechanical Predictions of Semiconducting Photocathode MaterialsCaterina Cocchi0Holger-Dietrich Saßnick1Physics Department, Carl von Ossietzky Universität Oldenburg, D-26129 Oldenburg, GermanyPhysics Department, Carl von Ossietzky Universität Oldenburg, D-26129 Oldenburg, GermanyAb initio Quantum-Mechanical methods are well-established tools for material characterization and discovery in many technological areas. Recently, state-of-the-art approaches based on density-functional theory and many-body perturbation theory were successfully applied to semiconducting alkali antimonides and tellurides, which are currently employed as photocathodes in particle accelerator facilities. The results of these studies have unveiled the potential of ab initio methods to complement experimental and technical efforts for the development of new, more efficient materials for vacuum electron sources. Concomitantly, these findings have revealed the need for theory to go beyond the status quo in order to face the challenges of modeling such complex systems and their properties in <i>operando</i> conditions. In this review, we summarize recent progress in the application of ab initio many-body methods to investigate photocathode materials, analyzing the merits and the limitations of the standard approaches with respect to the confronted scientific questions. In particular, we emphasize the necessary trade-off between computational accuracy and feasibility that is intrinsic to these studies, and propose possible routes to optimize it. We finally discuss novel schemes for computationally-aided material discovery that are suitable for the development of ultra-bright electron sources toward the incoming era of artificial intelligence.https://www.mdpi.com/2072-666X/12/9/1002photocathodessemiconductorsdensity-functional theorymany-body perturbation theoryhigh-throughput screening |
| spellingShingle | Caterina Cocchi Holger-Dietrich Saßnick Ab Initio Quantum-Mechanical Predictions of Semiconducting Photocathode Materials Micromachines photocathodes semiconductors density-functional theory many-body perturbation theory high-throughput screening |
| title | Ab Initio Quantum-Mechanical Predictions of Semiconducting Photocathode Materials |
| title_full | Ab Initio Quantum-Mechanical Predictions of Semiconducting Photocathode Materials |
| title_fullStr | Ab Initio Quantum-Mechanical Predictions of Semiconducting Photocathode Materials |
| title_full_unstemmed | Ab Initio Quantum-Mechanical Predictions of Semiconducting Photocathode Materials |
| title_short | Ab Initio Quantum-Mechanical Predictions of Semiconducting Photocathode Materials |
| title_sort | ab initio quantum mechanical predictions of semiconducting photocathode materials |
| topic | photocathodes semiconductors density-functional theory many-body perturbation theory high-throughput screening |
| url | https://www.mdpi.com/2072-666X/12/9/1002 |
| work_keys_str_mv | AT caterinacocchi abinitioquantummechanicalpredictionsofsemiconductingphotocathodematerials AT holgerdietrichsaßnick abinitioquantummechanicalpredictionsofsemiconductingphotocathodematerials |