Polymorphic Janus ZrSC monolayer: a first-principles study of structural, mechanical, vibrational, and electronic properties
Abstract
, and a tunable semiconductor with an indirect bandgap of 1.63 eV that is highly responsive to mechanical strain. Phonon spectra confirm its dynamical stability, while the 1T phase exhibits significant imaginary frequencies, indicating metastability. Strain engineering induces semiconductor-to-semimetal transitions in the 1H phase, highlighting its potential for flexible electronics and spintronics. We conclude that the 1H ZrSC monolayer is a promising candidate for next-generation 2D devices, offering a versatile platform that bridges mechanical robustness with electronic adaptability, and providing a clear roadmap for experimental synthesis and device integration.
Fields of Study & Subjects
2D Materials and Applications
Electrocatalysts for Energy Conversion
Nanowire Synthesis and Applications
Publication details
- Journal / source
- Physical Chemistry Chemical Physics
- Publisher
- Royal Society of Chemistry (RSC)
- Volume
- 28
- Issue
- 19
- Pages
- 11652–11662
- Publication date
- 1 January 2026
- Language
- EN