Experimental and computational insights into CuS-Mg composites for high-performance p-type transparent conducting materials
Achieving fully transparent electronic devices requires improving p-type transparent conducting materials (TCMs) to match their n-type counterparts. This study explores novel p-type TCMs using high-throughput screening via an automatic spray pyrolysis system. The performance of conducting wide bandg...
| Main Authors: | , , , , , , , , |
|---|---|
| Other Authors: | |
| Format: | Journal Article |
| Language: | English |
| Published: |
2025
|
| Subjects: | |
| Online Access: | https://hdl.handle.net/10356/182822 |
| _version_ | 1826115485646716928 |
|---|---|
| author | Lie, Stener Sun, Qingde Mishra, Pritish Li, Patrick Wen Feng Sadhu, Anupam Salim, Teddy Li, Shuzhou Hautier, Geoffroy Wong, Lydia Helena |
| author2 | School of Materials Science and Engineering |
| author_facet | School of Materials Science and Engineering Lie, Stener Sun, Qingde Mishra, Pritish Li, Patrick Wen Feng Sadhu, Anupam Salim, Teddy Li, Shuzhou Hautier, Geoffroy Wong, Lydia Helena |
| author_sort | Lie, Stener |
| collection | NTU |
| description | Achieving fully transparent electronic devices requires improving p-type transparent conducting materials (TCMs) to match their n-type counterparts. This study explores novel p-type TCMs using high-throughput screening via an automatic spray pyrolysis system. The performance of conducting wide bandgap chalcogenide based on CuS can be improved by incorporating various cations, with Mg emerging as the most promising candidate. The optimized CuS-Mg films exhibited superior transparency and conductivity, comparable to state-of-the-art p-type TCMs. Density functional theory (DFT) calculations linked the inverse correlation between transparency and conductivity to changes in Cu 3d and S 3p orbital coupling with varying Mg content. The best CuS-Mg composition demonstrated high hole concentration (5 × 1021 cm-3), low sheet resistance (266 Ω □-1), and high transparency (∼75%). The transmittance increased by ∼30% compared with pristine CuS. The successful application of a p-CuS-Mg/n-CdS heterojunction as a semi-transparent photodiode highlights its potential for smart displays and window-integrated electronics. This study demonstrates the value of combining experimental and theoretical methods for accelerated material discovery. |
| first_indexed | 2025-03-09T11:23:57Z |
| format | Journal Article |
| id | ntu-10356/182822 |
| institution | Nanyang Technological University |
| language | English |
| last_indexed | 2025-03-09T11:23:57Z |
| publishDate | 2025 |
| record_format | dspace |
| spelling | ntu-10356/1828222025-03-07T15:52:49Z Experimental and computational insights into CuS-Mg composites for high-performance p-type transparent conducting materials Lie, Stener Sun, Qingde Mishra, Pritish Li, Patrick Wen Feng Sadhu, Anupam Salim, Teddy Li, Shuzhou Hautier, Geoffroy Wong, Lydia Helena School of Materials Science and Engineering Energy Research Institute @ NTU (ERI@N) Engineering Conducting materials Achieving fully transparent electronic devices requires improving p-type transparent conducting materials (TCMs) to match their n-type counterparts. This study explores novel p-type TCMs using high-throughput screening via an automatic spray pyrolysis system. The performance of conducting wide bandgap chalcogenide based on CuS can be improved by incorporating various cations, with Mg emerging as the most promising candidate. The optimized CuS-Mg films exhibited superior transparency and conductivity, comparable to state-of-the-art p-type TCMs. Density functional theory (DFT) calculations linked the inverse correlation between transparency and conductivity to changes in Cu 3d and S 3p orbital coupling with varying Mg content. The best CuS-Mg composition demonstrated high hole concentration (5 × 1021 cm-3), low sheet resistance (266 Ω □-1), and high transparency (∼75%). The transmittance increased by ∼30% compared with pristine CuS. The successful application of a p-CuS-Mg/n-CdS heterojunction as a semi-transparent photodiode highlights its potential for smart displays and window-integrated electronics. This study demonstrates the value of combining experimental and theoretical methods for accelerated material discovery. Ministry of Education (MOE) National Research Foundation (NRF) Published version This work is supported by the Singapore Ministry of Education Tier 2 grant (MOE T2EP50120-0008). This research is supported by grants from the National Research Foundation, Prime Minister’s Office, Singapore under its Campus of Research Excellence and Technological Enterprise (CREATE) programme. 2025-03-03T01:11:09Z 2025-03-03T01:11:09Z 2025 Journal Article Lie, S., Sun, Q., Mishra, P., Li, P. W. F., Sadhu, A., Salim, T., Li, S., Hautier, G. & Wong, L. H. (2025). Experimental and computational insights into CuS-Mg composites for high-performance p-type transparent conducting materials. Materials Horizons. https://dx.doi.org/10.1039/d4mh01501k 2051-6355 https://hdl.handle.net/10356/182822 10.1039/d4mh01501k 40018757 en MOE T2EP50120-0008 CREATE Materials Horizons 10.21979/N9/DPQWT3 © The Author(s). Published by Royal Society of Chemistry. This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence. application/pdf |
| spellingShingle | Engineering Conducting materials Lie, Stener Sun, Qingde Mishra, Pritish Li, Patrick Wen Feng Sadhu, Anupam Salim, Teddy Li, Shuzhou Hautier, Geoffroy Wong, Lydia Helena Experimental and computational insights into CuS-Mg composites for high-performance p-type transparent conducting materials |
| title | Experimental and computational insights into CuS-Mg composites for high-performance p-type transparent conducting materials |
| title_full | Experimental and computational insights into CuS-Mg composites for high-performance p-type transparent conducting materials |
| title_fullStr | Experimental and computational insights into CuS-Mg composites for high-performance p-type transparent conducting materials |
| title_full_unstemmed | Experimental and computational insights into CuS-Mg composites for high-performance p-type transparent conducting materials |
| title_short | Experimental and computational insights into CuS-Mg composites for high-performance p-type transparent conducting materials |
| title_sort | experimental and computational insights into cus mg composites for high performance p type transparent conducting materials |
| topic | Engineering Conducting materials |
| url | https://hdl.handle.net/10356/182822 |
| work_keys_str_mv | AT liestener experimentalandcomputationalinsightsintocusmgcompositesforhighperformanceptypetransparentconductingmaterials AT sunqingde experimentalandcomputationalinsightsintocusmgcompositesforhighperformanceptypetransparentconductingmaterials AT mishrapritish experimentalandcomputationalinsightsintocusmgcompositesforhighperformanceptypetransparentconductingmaterials AT lipatrickwenfeng experimentalandcomputationalinsightsintocusmgcompositesforhighperformanceptypetransparentconductingmaterials AT sadhuanupam experimentalandcomputationalinsightsintocusmgcompositesforhighperformanceptypetransparentconductingmaterials AT salimteddy experimentalandcomputationalinsightsintocusmgcompositesforhighperformanceptypetransparentconductingmaterials AT lishuzhou experimentalandcomputationalinsightsintocusmgcompositesforhighperformanceptypetransparentconductingmaterials AT hautiergeoffroy experimentalandcomputationalinsightsintocusmgcompositesforhighperformanceptypetransparentconductingmaterials AT wonglydiahelena experimentalandcomputationalinsightsintocusmgcompositesforhighperformanceptypetransparentconductingmaterials |