Ga-doped AlN monolayer nano-sheets as promising materials for environmental sensing applications

• Published in: Computational and theoretical chemistry 2023-05, Vol.1223, p.114086, Article 114086
• Main Authors: Hussein, Tamadhur Alaa, Alaarage, Warood Kream, Abdulhussein, Heider A., Seriani, Nicola, Abo Nasria, Abbas H.
• Format: Article
• Language: English
• Subjects: Adsorption gases; First-principles calculation; Ga-doped AlN monolayer; Optical properties; Poisonous vapours
• ISSN: 2210-271X
• DOI: 10.1016/j.comptc.2023.114086

Schematic representation of tuning the detection of toxic gases (NO, CO, and SO) on AlN monolayer nanosheets by Ga-doping. N, Al, and Ga atoms of the Ga-doped AlN slab are represented by blue, purple, and brown colours, respectively. [Display omitted] •Ga-doping enhances the interaction of CO, NO, and SO molecules on AlN monolayer nanosheets.•The on-top Ga atom site was determined to be the most preferable position for all adsorbed gases.•Physisorption is characterized for the (NO and CO)/Ga-doped AlN systems.•SO is found to chemisorb on the Ga atom of the Ga-doped AlN slab. Toxic gases such as NO, CO, and SO can cause severe environmental problems. Therefore, research efforts on designing sensors for these gases are imperative. In this study, we have used first-principles calculations to unveil the atomic configurations, adsorption properties, electronic structures, and optical characteristics of these poisonous gases on Ga-doped AlN monolayer nanosheets from a physical perspective. Our findings reveal that the configurations, band structure, adsorption energy, and sensitivity of the nanosheets are significantly affected by the dopant (Ga atom). A physosorption is suggested for CO and NO adsoption system while a chemisorption is characterised for SO system on the Ga-site, indicating their potential as filtration and sensing materials for NO, CO, and SO gases. NO and CO systems are found to show similar optical properties, with absorption peaks in the ultraviolet (UV) region. The refractive index values for NO and CO adsorbants are 1.3 and 3.56 for SO adsorbant on Ga-site, with a slight increase in the visible area. These insights can aid in developing new AlN monolayer-based materials for environmental and sustainability applications.