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<p>This study investigates the geometrical, electronic, and optical properties of novel T-AlN monolayer using density functional theory calculations. The T-AlN nanosheet is confirmed to be a stable semiconductor, as evidenced by its negative cohesive energy, phonon frequencies, and a calculated bandgap of 2.897&#xa0;eV. The interaction of toxic gases, CO, CO<sub>2</sub>, NO, NO<sub>2</sub>, and SO<sub>2</sub>, with both pristine T-AlN and P-doped T-AlN (T-AlN (P_N)) nanosheets was systematically analyzed to evaluate their adsorption behavior. The results reveal favorable gas–surface interactions, with adsorption energies ranging from − 0.006&#xa0;eV to − 2.674&#xa0;eV. Both T-AlN and P-doped T-AlN nanosheets exhibit peak sensitivities of 2.16 × 10<sup>24</sup> and 5.69 × 10<sup>21</sup>, respectively, toward NO and NO<sub>2</sub> gases at 300&#xa0;K. The adsorption mechanism is energetically favorable, as evidenced by negative adsorption energy values, signifying an exothermic and thermodynamically stable process that promotes spontaneous interaction between the gas molecules and the nanosheet surfaces. Work function analysis indicates the highest values upon NO<sub>2</sub> adsorption and the lowest for CO. Despite these changes, the associated deformation energies remain low (10⁻<sup>4</sup> to 10⁻<sup>2</sup>&#xa0;eV), suggesting that the structural integrity of the sheets is largely preserved. These findings highlight the potential of T-AlN and P-doped T-AlN nanosheets as effective candidates for toxic gas sensing applications.)</p>

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Exploring tetragonal aluminum nitride (T‑AlN) nanosheets for CO, CO2, NO, NO2, and SO2 gas sensing: insights from first-principles calculations

  • 期刊论文

  • 发表日期：

    2026年1月24日

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  • Abu Talha,
  • Fatin Hasnat Shihab,
  • Mohammad Tanvir Ahmed,
  • Abdullah Al Roman,
  • Debashis Roy

摘要

This study investigates the geometrical, electronic, and optical properties of novel T-AlN monolayer using density functional theory calculations. The T-AlN nanosheet is confirmed to be a stable semiconductor, as evidenced by its negative cohesive energy, phonon frequencies, and a calculated bandgap of 2.897 eV. The interaction of toxic gases, CO, CO2, NO, NO2, and SO2, with both pristine T-AlN and P-doped T-AlN (T-AlN (P_N)) nanosheets was systematically analyzed to evaluate their adsorption behavior. The results reveal favorable gas–surface interactions, with adsorption energies ranging from − 0.006 eV to − 2.674 eV. Both T-AlN and P-doped T-AlN nanosheets exhibit peak sensitivities of 2.16 × 1024 and 5.69 × 1021, respectively, toward NO and NO2 gases at 300 K. The adsorption mechanism is energetically favorable, as evidenced by negative adsorption energy values, signifying an exothermic and thermodynamically stable process that promotes spontaneous interaction between the gas molecules and the nanosheet surfaces. Work function analysis indicates the highest values upon NO2 adsorption and the lowest for CO. Despite these changes, the associated deformation energies remain low (10⁻4 to 10⁻2 eV), suggesting that the structural integrity of the sheets is largely preserved. These findings highlight the potential of T-AlN and P-doped T-AlN nanosheets as effective candidates for toxic gas sensing applications.)