Charged vacancy defects in monolayer phosphorene
Two-dimensional semiconductor phosphorene has attracted extensive research interests for potential applications in optoelectronics, spintronics, catalysis, sensors, and energy conversion. To harness phosphorene's potential requires a better understanding of how intrinsic defects control carrier...
| Main Authors: | , , , |
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| Other Authors: | |
| Format: | Journal Article |
| Language: | English |
| Published: |
2023
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| Subjects: | |
| Online Access: | https://hdl.handle.net/10356/170796 |
| _version_ | 1811691258850050048 |
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| author | Rijal, Biswas Tan, Anne Marie Z. Freysoldt, Christoph Hennig, Richard G. |
| author2 | School of Mechanical and Aerospace Engineering |
| author_facet | School of Mechanical and Aerospace Engineering Rijal, Biswas Tan, Anne Marie Z. Freysoldt, Christoph Hennig, Richard G. |
| author_sort | Rijal, Biswas |
| collection | NTU |
| description | Two-dimensional semiconductor phosphorene has attracted extensive research interests for potential applications in optoelectronics, spintronics, catalysis, sensors, and energy conversion. To harness phosphorene's potential requires a better understanding of how intrinsic defects control carrier concentration, character, and mobility. Using density functional theory and a charge correction scheme to account for the appropriate boundary conditions, we conduct a comprehensive study of the effect of structure on the formation energy, electronic structure, and charge transition level of the charged vacancy point defects in phosphorene. We predict that the neutral vacancy exhibits a 9-5 ring structure with a formation energy of 1.7 eV and transitions to a negatively charged state at a Fermi level 1.04 eV above the valence band maximum. The corresponding optical charge transitions display sizable Frank-Condon shifts with a large Stokes shift of 0.3 eV. Phosphorene vacancies should become negatively charged in n-doped phosphorene, which would passivate the dopants and reduce the charge carrier concentration and mobility. |
| first_indexed | 2024-10-01T06:17:02Z |
| format | Journal Article |
| id | ntu-10356/170796 |
| institution | Nanyang Technological University |
| language | English |
| last_indexed | 2024-10-01T06:17:02Z |
| publishDate | 2023 |
| record_format | dspace |
| spelling | ntu-10356/1707962023-10-14T16:48:23Z Charged vacancy defects in monolayer phosphorene Rijal, Biswas Tan, Anne Marie Z. Freysoldt, Christoph Hennig, Richard G. School of Mechanical and Aerospace Engineering National Science Foundation Engineering::Mechanical engineering Carrier Concentration Carrier Mobility Two-dimensional semiconductor phosphorene has attracted extensive research interests for potential applications in optoelectronics, spintronics, catalysis, sensors, and energy conversion. To harness phosphorene's potential requires a better understanding of how intrinsic defects control carrier concentration, character, and mobility. Using density functional theory and a charge correction scheme to account for the appropriate boundary conditions, we conduct a comprehensive study of the effect of structure on the formation energy, electronic structure, and charge transition level of the charged vacancy point defects in phosphorene. We predict that the neutral vacancy exhibits a 9-5 ring structure with a formation energy of 1.7 eV and transitions to a negatively charged state at a Fermi level 1.04 eV above the valence band maximum. The corresponding optical charge transitions display sizable Frank-Condon shifts with a large Stokes shift of 0.3 eV. Phosphorene vacancies should become negatively charged in n-doped phosphorene, which would passivate the dopants and reduce the charge carrier concentration and mobility. Published version This work was supported by the National Science Foundation under Grants No. DMR-1748464 and No. OAC-1740251 and the 2DCC-MIP under Grant No. DMR-1539916. Computational resources were provided by the University of Florida Research Computing Center. Part of the research was performed while the authors visited the Institute for Pure and Applied Mathematics (IPAM), which is supported by the National Science Foundation (Grant No. DMS-1440415). 2023-10-09T07:59:13Z 2023-10-09T07:59:13Z 2021 Journal Article Rijal, B., Tan, A. M. Z., Freysoldt, C. & Hennig, R. G. (2021). Charged vacancy defects in monolayer phosphorene. Physical Review Materials, 5, 124004-. https://dx.doi.org/10.1103/PhysRevMaterials.5.124004 2475-9953 https://hdl.handle.net/10356/170796 10.1103/PhysRevMaterials.5.124004 2-s2.0-85122524236 5 124004 en DMR-1748464 OAC-1740251 DMS-1440415 Physical Review Materials © 2021 American Physical Society. All rights reserved. This article may be downloaded for personal use only. Any other use requires prior permission of the copyright holder. The Version of Record is available online at http://doi.org/10.1103/PhysRevMaterials.5.124004 application/pdf |
| spellingShingle | Engineering::Mechanical engineering Carrier Concentration Carrier Mobility Rijal, Biswas Tan, Anne Marie Z. Freysoldt, Christoph Hennig, Richard G. Charged vacancy defects in monolayer phosphorene |
| title | Charged vacancy defects in monolayer phosphorene |
| title_full | Charged vacancy defects in monolayer phosphorene |
| title_fullStr | Charged vacancy defects in monolayer phosphorene |
| title_full_unstemmed | Charged vacancy defects in monolayer phosphorene |
| title_short | Charged vacancy defects in monolayer phosphorene |
| title_sort | charged vacancy defects in monolayer phosphorene |
| topic | Engineering::Mechanical engineering Carrier Concentration Carrier Mobility |
| url | https://hdl.handle.net/10356/170796 |
| work_keys_str_mv | AT rijalbiswas chargedvacancydefectsinmonolayerphosphorene AT tanannemariez chargedvacancydefectsinmonolayerphosphorene AT freysoldtchristoph chargedvacancydefectsinmonolayerphosphorene AT hennigrichardg chargedvacancydefectsinmonolayerphosphorene |