JOURNAL ARTICLE

Engineering structural and electronic properties of MXene-type Mo and W silicides via oxygen functionalization and strain.

  • Published In: International Journal of Modern Physics C: Computational Physics & Physical Computation, 2026, v. 37, n. 1. P. 1 1 of 3

  • Database: Academic Search Ultimate 2 of 3

  • Authored By: Kang, Xuxin; Zheng, Yitao; Duan, Xiangmei; Hu, Jun 3 of 3

Abstract

Exploring two-dimensional (2D) materials with particular properties is essential for the development of nanoscale electronics devices. Here, we predict a new class of 2D MXene-type silicides M2Si (M = Mo, W) based on first-principles calculations. The intrinsic Mo2Si and W2Si monolayers are nonmagnetic metals but the MXene-type lattice is dynamically unstable. Interestingly, surface oxygen functionalization not only stabilizes the Mo2Si and W2Si monolayers, but also induces a giant band gap of up to 199 meV, due to the large spin-orbit coupling effect in the W-5d orbital. Furthermore, this gap is robust against moderate biaxial strain, which is beneficial to the practical applications utilizing this material. [ABSTRACT FROM AUTHOR]

Additional Information

  • Source:International Journal of Modern Physics C: Computational Physics & Physical Computation. 2026/01, Vol. 37, Issue 1, p1
  • Document Type:Article
  • Subject Area:Engineering
  • Publication Date:2026
  • ISSN:0129-1831
  • DOI:10.1142/S0129183125500597
  • Accession Number:189392097
  • Copyright Statement:Copyright of International Journal of Modern Physics C: Computational Physics & Physical Computation is the property of World Scientific Publishing Company and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

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