New Polymorphs of 2D Indium Selenide with Enhanced Electronic Properties

Sun, Yuanhui; Li, Yawen; Li, Tianshu; Biswas, Koushik; Patan�, Amalia; Zhang, Lijun

Abstract

The two-dimensional (2D) semiconductor indium selenide (InSe) has attracted significant interest due its unique electronic band structure, high electron mobility and wide tunability of its band gap energy achieved by varying the layer thickness. All these features make 2D InSe a potential candidate for advanced electronic and optoelectronic applications. Here, we report on the discovery of new polymorphs of InSe with enhanced electronic properties. Using a global structure search that combines artificial swarm intelligence with first-principles energetic calculations, we identify polymorphs that consist of a centrosymmetric monolayer belonging to the point group 𝐷3𝑑, distinct from the well-known polymorphs based on 𝐷3ℎ monolayers that lack inversion symmetry. The new polymorphs are thermodynamically and kinetically stable, and exhibit a wider optical spectral response and larger electron mobilities compared to the known polymorphs. We discuss opportunities to synthesize these newly discovered polymorphs and viable routes to identify them by X-ray diffraction, Raman spectroscopy and second harmonic generation experiments.

Citation

Sun, Y., Li, Y., Li, T., Biswas, K., Patanè, A., & Zhang, L. (2020). New Polymorphs of 2D Indium Selenide with Enhanced Electronic Properties. Advanced Functional Materials, 30(31), Article 2001920. https://doi.org/10.1002/adfm.202001920

• Journal Article Type: Article
• Acceptance Date: Apr 24, 2020
• Online Publication Date: Jun 9, 2020
• Publication Date: Aug 3, 2020
• Deposit Date: Apr 28, 2020
• Publicly Available Date: Jun 10, 2021
• Journal: Advanced Functional Materials
• Print ISSN: 1616-301X
• Electronic ISSN: 1616-3028
• Publisher: Wiley
• Peer Reviewed: Peer Reviewed
• Volume: 30
• Issue: 31
• Article Number: 2001920
• DOI: https://doi.org/10.1002/adfm.202001920
• Public URL: https://nottingham-repository.worktribe.com/output/4353384
• Publisher URL: https://onlinelibrary.wiley.com/doi/abs/10.1002/adfm.202001920
• Additional Information: This is the peer reviewed version of the following article: Sun, Y., Li, Y., Li, T., Biswas, K., Patanè, A., Zhang, L., New Polymorphs of 2D Indium Selenide with Enhanced Electronic Properties. Adv. Funct. Mater. 2020, 2001920., which has been published in final form at https://doi.org/10.1002/adfm.202001920. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Use of Self-Archived Versions.