Exploring the layer-dependent characteristics of ZrS2 for flexible optoelectronic and photovoltaic devices

Orujlu N. A., Ismayilova N. A., Ozisik H., Deligoz E., Aliyev Y., Jabarov S. H.

SOLID STATE COMMUNICATIONS, vol.412, 2026 (SCI-Expanded, Scopus) identifier identifier

  • Publication Type: Article / Article
  • Volume: 412
  • Publication Date: 2026
  • Doi Number: 10.1016/j.ssc.2026.116412
  • Journal Name: SOLID STATE COMMUNICATIONS
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Chemical Abstracts Core, Chimica, Compendex, INSPEC
  • Azerbaijan State University of Economics (UNEC) Affiliated: No

Abstract

The layer-dependent phonon, mechanical, electronic, and optical properties of ZrS2 are systematically investigated using density functional theory (DFT). Phonon dispersion calculations confirm the dynamical stability of all considered structures, while multilayer systems exhibit low-frequency interlayer modes and splitting of optical branches induced by interlayer coupling. The calculated elastic constants and mechanical parameters show only minor variations with increasing thickness, indicating that the in-plane mechanical response is primarily determined by interlayer Zr-S bonding, with limited contribution from interlayer van der Waals interactions. The electronic band gap gradually decreases as the number of layers increases, revealing tunable electronic characteristics. The results reveal significant anisotropy in optical absorption, with a strong in-plane response and weaker out-of-plane behaviour. The results suggest that thickness engineering serves as an effective strategy for modulating the electronic and optical properties of ZrS2 and suggest its potential use in flexible optoelectronic applications.