{"id":5142,"date":"2025-09-22T09:54:58","date_gmt":"2025-09-22T06:54:58","guid":{"rendered":"https:\/\/science.uokerbala.edu.iq\/en\/?p=5142"},"modified":"2025-09-22T09:54:58","modified_gmt":"2025-09-22T06:54:58","slug":"masters-thesis-at-university-of-kerbala-explores-the-effect-of-toxic-gases-on-doped-phosphorene-and-its-role-in-gas-sensor-design","status":"publish","type":"post","link":"https:\/\/science.uokerbala.edu.iq\/en\/2025\/09\/22\/masters-thesis-at-university-of-kerbala-explores-the-effect-of-toxic-gases-on-doped-phosphorene-and-its-role-in-gas-sensor-design\/","title":{"rendered":"Master\u2019s Thesis at University of Kerbala Explores the Effect of Toxic Gases on Doped Phosphorene and Its Role in Gas Sensor Design"},"content":{"rendered":"

The College of Science at the University of Kerbala discussed a master\u2019s thesis by Mustafa Rahman Mohammed from the Department of Physics, focusing on the effect of toxic gases (CO, H\u2082S, NO) on the structural, electronic, and spectral properties of boron- and aluminum-doped monolayer phosphorene using Density Functional Theory (DFT).<\/p>\n

The thesis aimed to evaluate adsorption energy and sensitivity of BP\u2081\u2085 and AlP\u2081\u2085 compounds toward toxic gases, by studying geometric structure, energy gap, bond lengths and angles, electron affinity, ionization energy, and spectral analysis with the B3LYP hybrid functional and 6-31G basis set, to explore their potential in designing high-performance gas sensors.<\/p>\n

Results showed that BP\u2081\u2085 is a highly efficient sensor for NO gas with a sensitivity of 162% and a good sensor for H\u2082S with 79%, while AlP\u2081\u2085 exhibited moderate sensitivity toward NO with 40%. Calculations revealed that adsorption in BP\u2081\u2085 sensors was strong chemisorption, whereas in NO\\AlP\u2081\u2085 it was physisorption. Moreover, UV-Vis spectra indicated a redshift toward the near- and mid-infrared regions at wavelengths between 3200\u20139400 nm.<\/p>\n

The study concluded that doping phosphorene with elements such as boron and aluminum significantly modifies its crystalline structure and electronic properties, making it a promising material for high-efficiency gas sensor design.<\/p>\n

The thesis recommended BP\u2081\u2085 as an effective candidate for toxic gas detection, especially NO and H\u2082S, and suggested expanding future research to include other dopants for developing advanced nanomaterials with enhanced sensing performance.<\/p>\n