Application of the aperiodic defect model to a negatively charged monovacancy in phosphorene
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arXiv
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| Autores principales: | , , , , |
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| Formato: | Preprint |
| Publicado: |
2026
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| _version_ | 1866916027087978496 |
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| author | Rickert, Charlotte Barta, Lily Flach, Ernst-Christian Kats, Daniel Usvyat, Denis |
| author_facet | Rickert, Charlotte Barta, Lily Flach, Ernst-Christian Kats, Daniel Usvyat, Denis |
| contents | We apply the recently introduced aperiodic defect model (ADM) to a negatively charged monovacancy in a phosphorene monolayer. In contrast to conventional supercell approaches, the ADM treats a single defect embedded in the true non-defective crystalline mean field thereby avoiding spurious defect-defect interactions and the need for charge corrections. At the same time, it effectively reduces the calculation to a fragment, enabling the use of high-level molecular electronic-structure methods. Converging the Hartree-Fock and correlation contributions to the thermodynamic limit yields a benchmark CCSD(T)/POB-TZVP-rev2 formation energy of 0.81 eV for the negatively charged monovacancy in the (5|9) configuration. The excitation energy to the lowest singlet excited state of this defect at the EOM-CCSD/POB-TZVP-rev2 level is found to be 1.95 eV. Overall, the ADM provides a highly promising route towards quantitatively accurate and systematically improvable descriptions of defects in solids and on surfaces, bridging the gap between solid-state physics and molecular quantum chemistry. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2603_23761 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Application of the aperiodic defect model to a negatively charged monovacancy in phosphorene Rickert, Charlotte Barta, Lily Flach, Ernst-Christian Kats, Daniel Usvyat, Denis Chemical Physics We apply the recently introduced aperiodic defect model (ADM) to a negatively charged monovacancy in a phosphorene monolayer. In contrast to conventional supercell approaches, the ADM treats a single defect embedded in the true non-defective crystalline mean field thereby avoiding spurious defect-defect interactions and the need for charge corrections. At the same time, it effectively reduces the calculation to a fragment, enabling the use of high-level molecular electronic-structure methods. Converging the Hartree-Fock and correlation contributions to the thermodynamic limit yields a benchmark CCSD(T)/POB-TZVP-rev2 formation energy of 0.81 eV for the negatively charged monovacancy in the (5|9) configuration. The excitation energy to the lowest singlet excited state of this defect at the EOM-CCSD/POB-TZVP-rev2 level is found to be 1.95 eV. Overall, the ADM provides a highly promising route towards quantitatively accurate and systematically improvable descriptions of defects in solids and on surfaces, bridging the gap between solid-state physics and molecular quantum chemistry. |
| title | Application of the aperiodic defect model to a negatively charged monovacancy in phosphorene |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2603.23761 |