Second Harmonic Generation in Janus Transition Metal Chalcogenide Oxide Monolayers: A First-Principles Investigation
Due to the unique optical responses induced by vertical atomic asymmetry inside a monolayer, two-dimensional Janus structures have been conceived as promising building blocks for nanoscale optical devices. In this paper, second harmonic generation (SHG) in Janus transition metal chalcogenide oxide m...
| Main Authors: | , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2023-07-01
|
| Series: | Nanomaterials |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2079-4991/13/14/2150 |
| _version_ | 1797587910058311680 |
|---|---|
| author | Peng Su Han Ye Naizhang Sun Shining Liu Hu Zhang |
| author_facet | Peng Su Han Ye Naizhang Sun Shining Liu Hu Zhang |
| author_sort | Peng Su |
| collection | DOAJ |
| description | Due to the unique optical responses induced by vertical atomic asymmetry inside a monolayer, two-dimensional Janus structures have been conceived as promising building blocks for nanoscale optical devices. In this paper, second harmonic generation (SHG) in Janus transition metal chalcogenide oxide monolayers is systematically investigated by the first-principles calculations. Second-order nonlinear susceptibilities are theoretically determined for Janus MXO (M = Mo/W, X = S/Se/Te) monolayers. The calculated values are comparable in magnitude with Janus MoSSe monolayer. X-M-O symmetry breaking leads to non-zero components in vertical direction, compared with the non-Janus structure. Focusing on the SHG induced by incident light at 1064 nm, polarization-dependent responses of six Janus MXO monolayers are demonstrated. The symmetry of p-polarization changes from six-fold to three-fold with acute incidence angle. Moreover, the effects of biaxial strain on band structures and SHG are further investigated, taking MoSO as an exemplary case. We expect these results to bring in recipes for designing nonlinear optical devices based on Janus transition metal chalcogenide oxide monolayers. |
| first_indexed | 2024-03-11T00:45:34Z |
| format | Article |
| id | doaj.art-029e3efcdeae4b65bf5b9760e1e48219 |
| institution | Directory Open Access Journal |
| issn | 2079-4991 |
| language | English |
| last_indexed | 2024-03-11T00:45:34Z |
| publishDate | 2023-07-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Nanomaterials |
| spelling | doaj.art-029e3efcdeae4b65bf5b9760e1e482192023-11-18T20:46:45ZengMDPI AGNanomaterials2079-49912023-07-011314215010.3390/nano13142150Second Harmonic Generation in Janus Transition Metal Chalcogenide Oxide Monolayers: A First-Principles InvestigationPeng Su0Han Ye1Naizhang Sun2Shining Liu3Hu Zhang4State Key Laboratory of Information Photonics and Optical Communications, Beijing University of Posts and Telecommunications, Beijing 100876, ChinaState Key Laboratory of Information Photonics and Optical Communications, Beijing University of Posts and Telecommunications, Beijing 100876, ChinaState Key Laboratory of Information Photonics and Optical Communications, Beijing University of Posts and Telecommunications, Beijing 100876, ChinaState Key Laboratory of Information Photonics and Optical Communications, Beijing University of Posts and Telecommunications, Beijing 100876, ChinaState Key Laboratory of Information Photonics and Optical Communications, Beijing University of Posts and Telecommunications, Beijing 100876, ChinaDue to the unique optical responses induced by vertical atomic asymmetry inside a monolayer, two-dimensional Janus structures have been conceived as promising building blocks for nanoscale optical devices. In this paper, second harmonic generation (SHG) in Janus transition metal chalcogenide oxide monolayers is systematically investigated by the first-principles calculations. Second-order nonlinear susceptibilities are theoretically determined for Janus MXO (M = Mo/W, X = S/Se/Te) monolayers. The calculated values are comparable in magnitude with Janus MoSSe monolayer. X-M-O symmetry breaking leads to non-zero components in vertical direction, compared with the non-Janus structure. Focusing on the SHG induced by incident light at 1064 nm, polarization-dependent responses of six Janus MXO monolayers are demonstrated. The symmetry of p-polarization changes from six-fold to three-fold with acute incidence angle. Moreover, the effects of biaxial strain on band structures and SHG are further investigated, taking MoSO as an exemplary case. We expect these results to bring in recipes for designing nonlinear optical devices based on Janus transition metal chalcogenide oxide monolayers.https://www.mdpi.com/2079-4991/13/14/2150transition metal chalcogenide oxideJanus structureoptical responsesecond harmonic generation |
| spellingShingle | Peng Su Han Ye Naizhang Sun Shining Liu Hu Zhang Second Harmonic Generation in Janus Transition Metal Chalcogenide Oxide Monolayers: A First-Principles Investigation Nanomaterials transition metal chalcogenide oxide Janus structure optical response second harmonic generation |
| title | Second Harmonic Generation in Janus Transition Metal Chalcogenide Oxide Monolayers: A First-Principles Investigation |
| title_full | Second Harmonic Generation in Janus Transition Metal Chalcogenide Oxide Monolayers: A First-Principles Investigation |
| title_fullStr | Second Harmonic Generation in Janus Transition Metal Chalcogenide Oxide Monolayers: A First-Principles Investigation |
| title_full_unstemmed | Second Harmonic Generation in Janus Transition Metal Chalcogenide Oxide Monolayers: A First-Principles Investigation |
| title_short | Second Harmonic Generation in Janus Transition Metal Chalcogenide Oxide Monolayers: A First-Principles Investigation |
| title_sort | second harmonic generation in janus transition metal chalcogenide oxide monolayers a first principles investigation |
| topic | transition metal chalcogenide oxide Janus structure optical response second harmonic generation |
| url | https://www.mdpi.com/2079-4991/13/14/2150 |
| work_keys_str_mv | AT pengsu secondharmonicgenerationinjanustransitionmetalchalcogenideoxidemonolayersafirstprinciplesinvestigation AT hanye secondharmonicgenerationinjanustransitionmetalchalcogenideoxidemonolayersafirstprinciplesinvestigation AT naizhangsun secondharmonicgenerationinjanustransitionmetalchalcogenideoxidemonolayersafirstprinciplesinvestigation AT shiningliu secondharmonicgenerationinjanustransitionmetalchalcogenideoxidemonolayersafirstprinciplesinvestigation AT huzhang secondharmonicgenerationinjanustransitionmetalchalcogenideoxidemonolayersafirstprinciplesinvestigation |