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

作者：Feng, Chuang; Qin, Hongbo^*; Luan, Xinghe; Kuang, Tianfeng; Yang, Daoguo

来源：Chemical Physics Letters, 2018, 706: 355-359.

DOI：10.1016/j.cplett.2018.06.041

• penta-BP5
• First principles calculation
• Gas sensing
• Adsorption energy
• Charge transfer

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, O-2 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.

• 出版日期2018-8-16
• 单位桂林电子科技大学