Nanomeghyas

Nanomeghyas

Electronic Properties and NO₂ Gas Adsorption Behavior of the In₂O₃/NbS₂ Heterostructure: A Density Functional Theory Study

Document Type : Original Article

Author
Mina Yaghoobi Notash
Department of physics, Faculty of basic science, Azarbaijan Shahid Madani University, Tabriz, Iran
10.22034/ns.2026.2081602.1418
Abstract
In this study, the geometric and electronic properties of the In₂O₃/NbS₂ heterostructure and its potential for NO₂ gas detection and sensing were investigated using density functional theory (DFT) calculations. The calculations of adsorption energy, charge transfer, and density of states reveal a significant interaction between the heterostructure and the NO₂ molecule. The calculated adsorption energy for the NO₂ molecule in its most stable configuration is –0.84 eV. Furthermore, based on Bader charge analysis, the NO₂ molecule gains 0.325 electrons from the surface, indicating notable interaction between the molecule and the surface. Analysis of the projected density of states also confirms strong orbital hybridization between the atoms of the molecule and the surface. The considerable changes in the electronic properties of the heterostructure following adsorption suggest In₂O₃/NbS₂ as a promising candidate for the design of high-sensitivity and high-selectivity NO₂ gas sensors.
Keywords
In2O3/NbS2 heterostructure
Density functional theory
Adsorption energy
Bader charge analysis
projected density of states
Subjects

  • Receive Date 01 January 2026
  • Accept Date 25 May 2026