Gas sensing properties of two-dimensional penta-BP5: A first-principle study

Highlights: • The gas adsorption behavior on a novel 2D materials, penta-BP₅, are investigated. • Penta-BP₅ can be applied for detecting CH₂O and SO₂ for physical adsorption. • Penta-BP₅ may be used for detecting and catalyzing O₂ and NO owe to chemical adsorption. Motivated by the huge potential for two-dimensional materials in gas sensors, the adsorption behavior of gas molecules on the surface of penta-BP₅ is investigated by first principles calculations. Results show that CO and CO₂ have slight influence on the electronic property of penta-BP₅ and the charge transfers are small, revealing that penta-BP₅ is not suitable for detecting these two gases. However, penta-BP₅ is sensitive to CH₂O, SO₂, O₂ and NO because that considerable adsorption energies and charge transfers can be found in the adsorption systems, indicating that penta-BP₅ could be a potential sensing material for detecting these gases.