Experimental and theoretical studies of native deep-level defects in transition metal dichalcogenides
Abstract Transition metal dichalcogenides (TMDs), especially in two-dimensional (2D) form, exhibit many properties desirable for device applications. However, device performance can be hindered by the presence of defects. Here, we combine state of the art experimental and computational approaches to...
| Main Authors: | , , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2022-10-01
|
| Series: | npj 2D Materials and Applications |
| Online Access: | https://doi.org/10.1038/s41699-022-00350-4 |
| _version_ | 1811335256638226432 |
|---|---|
| author | Jun Young Kim Łukasz Gelczuk Maciej P. Polak Daria Hlushchenko Dane Morgan Robert Kudrawiec Izabela Szlufarska |
| author_facet | Jun Young Kim Łukasz Gelczuk Maciej P. Polak Daria Hlushchenko Dane Morgan Robert Kudrawiec Izabela Szlufarska |
| author_sort | Jun Young Kim |
| collection | DOAJ |
| description | Abstract Transition metal dichalcogenides (TMDs), especially in two-dimensional (2D) form, exhibit many properties desirable for device applications. However, device performance can be hindered by the presence of defects. Here, we combine state of the art experimental and computational approaches to determine formation energies and charge transition levels of defects in bulk and 2D MX2 (M = Mo or W; X = S, Se, or Te). We perform deep level transient spectroscopy (DLTS) measurements of bulk TMDs. Simultaneously, we calculate formation energies and defect levels of all native point defects, which enable identification of levels observed in DLTS and extend our calculations to vacancies in 2D TMDs, for which DLTS is challenging. We find that reduction of dimensionality of TMDs to 2D has a significant impact on defect properties. This finding may explain differences in optical properties of 2D TMDs synthesized with different methods and lays foundation for future developments of more efficient TMD-based devices. |
| first_indexed | 2024-04-13T17:21:31Z |
| format | Article |
| id | doaj.art-74e3014f703c411aac2f9d4541ecba15 |
| institution | Directory Open Access Journal |
| issn | 2397-7132 |
| language | English |
| last_indexed | 2024-04-13T17:21:31Z |
| publishDate | 2022-10-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | npj 2D Materials and Applications |
| spelling | doaj.art-74e3014f703c411aac2f9d4541ecba152022-12-22T02:37:58ZengNature Portfolionpj 2D Materials and Applications2397-71322022-10-016111110.1038/s41699-022-00350-4Experimental and theoretical studies of native deep-level defects in transition metal dichalcogenidesJun Young Kim0Łukasz Gelczuk1Maciej P. Polak2Daria Hlushchenko3Dane Morgan4Robert Kudrawiec5Izabela Szlufarska6Department of Electrical and Computer Engineering, University of Wisconsin–MadisonDepartment of Nanometrology, Wroclaw University of Science and TechnologyDepartment of Materials Science and Engineering, University of Wisconsin–MadisonDepartament of Semiconductor Materials Engineering, Wroclaw University of Science and TechnologyDepartment of Materials Science and Engineering, University of Wisconsin–MadisonDepartament of Semiconductor Materials Engineering, Wroclaw University of Science and TechnologyDepartment of Materials Science and Engineering, University of Wisconsin–MadisonAbstract Transition metal dichalcogenides (TMDs), especially in two-dimensional (2D) form, exhibit many properties desirable for device applications. However, device performance can be hindered by the presence of defects. Here, we combine state of the art experimental and computational approaches to determine formation energies and charge transition levels of defects in bulk and 2D MX2 (M = Mo or W; X = S, Se, or Te). We perform deep level transient spectroscopy (DLTS) measurements of bulk TMDs. Simultaneously, we calculate formation energies and defect levels of all native point defects, which enable identification of levels observed in DLTS and extend our calculations to vacancies in 2D TMDs, for which DLTS is challenging. We find that reduction of dimensionality of TMDs to 2D has a significant impact on defect properties. This finding may explain differences in optical properties of 2D TMDs synthesized with different methods and lays foundation for future developments of more efficient TMD-based devices.https://doi.org/10.1038/s41699-022-00350-4 |
| spellingShingle | Jun Young Kim Łukasz Gelczuk Maciej P. Polak Daria Hlushchenko Dane Morgan Robert Kudrawiec Izabela Szlufarska Experimental and theoretical studies of native deep-level defects in transition metal dichalcogenides npj 2D Materials and Applications |
| title | Experimental and theoretical studies of native deep-level defects in transition metal dichalcogenides |
| title_full | Experimental and theoretical studies of native deep-level defects in transition metal dichalcogenides |
| title_fullStr | Experimental and theoretical studies of native deep-level defects in transition metal dichalcogenides |
| title_full_unstemmed | Experimental and theoretical studies of native deep-level defects in transition metal dichalcogenides |
| title_short | Experimental and theoretical studies of native deep-level defects in transition metal dichalcogenides |
| title_sort | experimental and theoretical studies of native deep level defects in transition metal dichalcogenides |
| url | https://doi.org/10.1038/s41699-022-00350-4 |
| work_keys_str_mv | AT junyoungkim experimentalandtheoreticalstudiesofnativedeepleveldefectsintransitionmetaldichalcogenides AT łukaszgelczuk experimentalandtheoreticalstudiesofnativedeepleveldefectsintransitionmetaldichalcogenides AT maciejppolak experimentalandtheoreticalstudiesofnativedeepleveldefectsintransitionmetaldichalcogenides AT dariahlushchenko experimentalandtheoreticalstudiesofnativedeepleveldefectsintransitionmetaldichalcogenides AT danemorgan experimentalandtheoreticalstudiesofnativedeepleveldefectsintransitionmetaldichalcogenides AT robertkudrawiec experimentalandtheoreticalstudiesofnativedeepleveldefectsintransitionmetaldichalcogenides AT izabelaszlufarska experimentalandtheoreticalstudiesofnativedeepleveldefectsintransitionmetaldichalcogenides |