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<p>Sensing and detection of toxic gas molecules such as NO and NO<sub>2</sub>, are very important because of their harmful impact on the human health and environment. The electronic properties and optimized structures of metal oxide (TiO<sub>2</sub>, CuO, NiO) doped BP/BSe heterostructures were investigated. The adsorption and sensing performance of TiO<sub>2</sub> and NiO doped BP/BSe heterostructures towards NO and NO<sub>2</sub> molecules were examined using the density functional theory (DFT) calculations. The results suggest that BP/BSe heterostructure system reveals a semiconductor property and a direct band gap of about 1.22&#xa0;eV. The adsorption energies, charge density difference, band structures, density of states and work functions were analyzed in details. The formation energies of -0.93&#xa0;eV, -1.81&#xa0;eV and − 1.43&#xa0;eV validate the stability of TiO<sub>2</sub>, NiO and CuO doped BP/BSe heterostructures, respectively. All the gas molecules exhibit great chemisorption on the TiO<sub>2</sub> and NiO doped BP/BSe systems. For instance, the adsorption energies of NO and NO<sub>2</sub> molecules on the TiO<sub>2</sub>-BP/BSe heterostructures were calculated to be -1.80&#xa0;eV and − 1.55&#xa0;eV, respectively, indicating strong chemisorption of gases. This paper provides valuable theoretical insights into the potential applications of TiO<sub>2</sub> and NiO doped BP/BSe heterostructures in nitrogen oxides gas sensing.</p>

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Exploring the electronic and structural properties of metal oxide (TiO2, CuO and NiO) doped BP/BSe vdW heterostructures for efficient nitrogen oxide gas adsorption using DFT computations

  • 期刊论文

  • 发表日期：

    2026年6月22日

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  • Amirali Abbasi

摘要

Sensing and detection of toxic gas molecules such as NO and NO2, are very important because of their harmful impact on the human health and environment. The electronic properties and optimized structures of metal oxide (TiO2, CuO, NiO) doped BP/BSe heterostructures were investigated. The adsorption and sensing performance of TiO2 and NiO doped BP/BSe heterostructures towards NO and NO2 molecules were examined using the density functional theory (DFT) calculations. The results suggest that BP/BSe heterostructure system reveals a semiconductor property and a direct band gap of about 1.22 eV. The adsorption energies, charge density difference, band structures, density of states and work functions were analyzed in details. The formation energies of -0.93 eV, -1.81 eV and − 1.43 eV validate the stability of TiO2, NiO and CuO doped BP/BSe heterostructures, respectively. All the gas molecules exhibit great chemisorption on the TiO2 and NiO doped BP/BSe systems. For instance, the adsorption energies of NO and NO2 molecules on the TiO2-BP/BSe heterostructures were calculated to be -1.80 eV and − 1.55 eV, respectively, indicating strong chemisorption of gases. This paper provides valuable theoretical insights into the potential applications of TiO2 and NiO doped BP/BSe heterostructures in nitrogen oxides gas sensing.