Selective adsorption of NO2 on two-dimensional BAlTe2

MOĞULKOÇ Y., Zengin Y.

Journal of Materials Science, cilt.60, sa.25, ss.10319-10333, 2025 (SCI-Expanded, Scopus) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 60 Sayı: 25
  • Basım Tarihi: 2025
  • Doi Numarası: 10.1007/s10853-025-11042-x
  • Dergi Adı: Journal of Materials Science
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Aerospace Database, Applied Science & Technology Source, Chemical Abstracts Core, Chimica, Communication Abstracts, Compendex, Computer & Applied Sciences, INSPEC, MEDLINE, Metadex, Public Affairs Index, Civil Engineering Abstracts
  • Sayfa Sayıları: ss.10319-10333
  • Ankara Üniversitesi Adresli: Evet

Özet

In this study, the adsorption capabilities and gas detection sensitivities of Janus-like 2D materials based on boron and aluminum chalcogenides (BAlX2, where X = S, Se, and Te) are investigated using density functional theory (DFT) calculations. While significant research has focused on the mechanical, electronic, thermal, and optoelectronic properties of indium- and gallium-based chalcogenides, boron- and aluminum-based variations remain largely unexplored. Given their potential for applications in nanoelectronics, optoelectronics, thermoelectric nanocomposites, and photocatalysis, this research aims to fill the knowledge gap by evaluating the interaction of these materials with various gas molecules, including CO, O2, NO, NO2, and NH3, using DFT simulations. By analyzing changes in electronic properties and electron current densities upon adsorption, the study identified BAlTe2 as a promising candidate, showing an enhanced sensitivity for detecting NO2. These findings, obtained through DFT-based analysis, highlight the potential of BAlX2 materials in environmental monitoring and gas detection applications.