Applying first principles to study the structural, electronic, and magnetic properties of Pr adsorbed ASiNRs

By Thanh Tung Nguyen, Hoang Van Ngoc, Huynh Thi Phuong Thuy, Duy Khanh Nguyen, Vo Van On
DOI: 10.37550/tdmu.EJS/2021.04.257

Applying first-principles calculations, the investigation of the geometrical and electronic properties of Pr adsorption armchair silicene nanoribbons structure has been established. The results show that the bandgap doped Pr has been changed, which is the case for chemical adsorption on the surface of ASiNRs; this material became metallic with the peak of valance band contact fermi level. Moreover, the survey to find the optimal height 1.82 Å of Pr and 2.24 Å bond length Si-Si, and Si-Si-Si bond angle 108005’, energy adsorption is -7.65 eV, buckling is 0.43 Å with structure stability close to the pristine case, has brought good results for actively creating newly applied materials for the spintronic and optoelectronics field in the future.