First-Principles Investigation of NH₃ Adsorption and Sensing Behavior on Cu-Doped MoSe₂ Monolayer

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@article{1719167,
      author = {Arunima Raj Pandey, S N Jaiswal, Anil Kumar Chaudhary},
      title = {First-Principles Investigation of NH₃ Adsorption and Sensing Behavior on Cu-Doped MoSe₂ Monolayer},
      journal = {Iconic Research And Engineering Journals},
      year = {2026},
      volume = {9},
      number = {12},
      pages = {4004-4009},
      issn = {2456-8880},
      url = {https://www.irejournals.com/formatedpaper/1719167.pdf},
      abstract = {In this work, we use first-principles calculations to examine the potential of copper (Cu)-doped two-dimensional (2D) MoSe₂ monolayer for NH3 capture. Cu-doped MoSe₂ electronic properties in the context of NH3 sensing have been comprehensively investigated using Density Functional Theory (DFT). The negative formation and binding energy of -6.62 and -4.78 eV show the electronic stability of undoped Cu-doped MoSe2 ML. Band structure, sensitivity, recovery time, charge transfer, and adsorption energy of SO₂ molecules on the doped monolayer are all examined. Following NH3 adsorption, the results show significant alterations in the electromic and sensing properties of Cu-doped MoSe₂, highlighting its potential as a reliable and effective material for gas sensing applications.},
      keywords = {Adsorption, MoSe2 monolayer, Bandgap},
      month = {June},
  }