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Investigating the Structural, Electronic and Spectral Properties of Toxic Gases (CO, NO and H2S) on the Al-doped Phosphorene Using Density Functional Theory | ||
| Al-Zahraa Journal for Health and Medical Sciences | ||
| Article 1, Volume 3, Issue 3, September 2025, Pages 1-21 PDF (2.26 M) | ||
| Document Type: Research Article | ||
| Authors | ||
| Mustafa Rahman Mohammed* ; Rajaa Khader Mohammad | ||
| Physics Department, College of science, Kerbala University, Karbala, Iraq | ||
| Abstract | ||
| To enhance the performance of phosphorene-based gas sensors made with aluminium-doped phosphorene. The study employed the Density Functional Theory (DFT) method for ground states to investigate the structural and electronic properties of toxic gases (CO, H2S, and NO) adsorbed on Al-doped phosphorene surface compared with pristine phosphorene. Then, the Time-Dependent Density Functional Theory (TD-DFT) method for excited states was used to study the UV-vis spectrum. The results demonstrated that the nitrogen monoxide adsorbed on pure phosphorene surface as a NO/P showed the strongest adsorption, reaching to -2.3 eV, while nitrogen monoxide adsorbed on Al-doped phosphorene surface as a NO/Al-P showed the weakest adsorption, reaching to +1 eV. Furthermore, the energy gap of the Al-doped phosphorene (Al-P) reduced to 1.66 eV, while that of pure phosphorene (P) reached to1.73 eV. Based on the calculated energy gap values, the highest sensitivity for nitrogen monoxide adsorbed on the aluminium-doped phosphorene (NO/Al-P) surface reached to 40%, which is 10 times greater than the sensitivity of the sensor for pristine phosphorene (NO/P) at 4%. UV-Vis spectroscopic characteristics observed that the spectrum shifts towards the infrared region, extending from 3200 to 9400 nm. Our study proposes a simple and effective strategy for producing high-performance phosphorene-based gas sensors for nitrogen monoxide detection. | ||
| Keywords | ||
| Phosphorene; Al-phosphorene; Nanosensor; DFT; TD-DFT | ||
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