Theoretical insights into the structural, electronic and gas-sensing properties of Sc-decorated black phosphorus via strain engineering

• Published in: Chemical physics letters 2024-06, Vol.845, p.141303, Article 141303
• Main Authors: Chen, Houru, Wen, Longying, Chen, Zilin, Jiang, Hao, Zeng, Huadong
• Format: Article
• Language: English
• ISSN: 0009-2614; 1873-4448
• DOI: 10.1016/j.cplett.2024.141303

[Display omitted] •Biaxial strained Sc-decorated black phosphorus resulted in a transition from a semiconductor to metallic properties.•Sc-decorated black phosphorus was an excellent adsorbent with an adsorption energy of -2.92 eV towards NO gas.•NO gas sensitivity of Sc-decorated black phosphorus increased by 3.3 times compared to pristine black phosphorus.•Strain-dependent desorption of NO gas on Sc-decorated black phosphorus indicated the adsorbent regeneration practical and feasible. Structural and electronic properties of Sc-decorated black phosphorus (SP) and its gas sensing for NO molecule were investigated using density functional theory with the emphasis on the response to applied strain. It found that SP transformed into indirect bandgap semiconductor, and converted into a metal characteristic under strain. SP showed strong interaction with the NO with a high adsorption energy of −2.92 eV since the orbital hybridization and extensive charge transfer, and exhibited 3.3-fold sensitivity compared to black phosphorus, suggesting that SP was a potential NO sensor. Furthermore, strain engineering provided an effective route to facilitate the desorption of NO.