Effects of the Tc, Ru, Rh and Cd substitution doping on the structural, electronic, magnetic and optical properties of blue P monolayer

• Published in: Thin solid films 2022-08, Vol.756, p.139386, Article 139386
• Main Authors: Zhang, Jian-Min, Duan, Jin-Peng, Huang, Yu-Hong, Wei, Xiu-Mei
• Format: Article
• Language: English
• Subjects: Blue phosphorene; Electronic property; First-principles; Magnetic property; Optical property; Substitution doping
• ISSN: 0040-6090; 1879-2731
• DOI: 10.1016/j.tsf.2022.139386

•The Tc and Cd doped blue p monolayers are magnetic half-metal and thus usable in spintronics.•The Ru doped blue p monolayer is magnetic semiconductor.•The Rh doped blue p monolayer is still nonmagnetic semiconductor as pure blue p monolayer.•The absorption of infrared and visible light is enhanced after Tc, Ru, Rh, Cd dopings. The effects of the Tc, Ru, Rh and Cd substitution doping on the structural, electronic, magnetic and optical properties of the blue phosphorene (blue P) monolayer have been systematically investigated through first-principles calculations. Pure blue P monolayer is a nonmagnetic semiconductor, the Tc and Cd substitution-doped blue P monolayers change to magnetic half-metal and thus usable in spintronics, the Ru substitution-doped blue P monolayer changes to magnetic semiconductor, but the Rh substitution-doped blue P monolayer is still a nonmagnetic semiconductor as pure blue P monolayer. The binding energy, formation energy and optical absorption results confirm that these 4d transition metal substitution-doped blue P monolayers are not only fabricable experimentally but also have enhanced absorption for visible and infrared lights.