High-throughput analysis of tetragonal transition metal Xenes

YORULMAZ U., Sabani D., Yagmurcukardes M., Sevik C., Milosevic M. V.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, vol.24, no.48, pp.29406-29412, 2022 (SCI-Expanded, Scopus) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 24 Issue: 48
  • Publication Date: 2022
  • Doi Number: 10.1039/d2cp04191j
  • Journal Name: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Chemical Abstracts Core, Chimica, Communication Abstracts, Compendex, EMBASE, INSPEC, MEDLINE
  • Page Numbers: pp.29406-29412
  • Eskisehir Osmangazi University Affiliated: Yes

Abstract

We report a high-throughput first-principles characterization of the structural, mechanical, electronic, and vibrational properties of tetragonal single-layer transition metal Xenes (t-TMXs). Our calculations revealed 22 dynamically, mechanically and chemically stable structures among the 96 possible free-standing layers present in the t-TMX family. As a fingerprint for their structural identification, we identified four characteristic Raman active phonon modes, namely three in-plane and one out-of-plane optical branches, with various intensities and frequencies depending on the material in question. Spin-polarized electronic calculations demonstrated that anti-ferromagnetic (AFM) metals, ferromagnetic (FM) metals, AFM semiconductors, and non-magnetic semiconductor materials exist within this family, evidencing the potential of t-TMXs for further use in multifunctional heterostructures.