Role of Main Group Nonmetal Dopants on the Electronic Properties of the TcS2 Monolayer Revealed by Density Functional Theory

• Published in: Journal of electronic materials 2023-09, Vol.52 (9), p.5931-5945
• Main Authors: Widya, Marlina, Lala Adetia, Hutama, Aulia Sukma, Prasetyo, Niko
• Format: Article
• Language: English
• Subjects: Characterization and Evaluation of Materials; Chemistry and Materials Science; Density functional theory; Dopants; Electronics and Microelectronics; Energy of formation; First principles; Free energy; Heat of formation; Instrumentation; Magnetic properties; Materials Science; Monolayers; N-type semiconductors; Nanomaterials; Nonmetals; Optical and Electronic Materials; Optoelectronic devices; Original Research Article; P-type semiconductors; Semiconductors; Solid State Physics
• ISSN: 0361-5235; 1543-186X
• DOI: 10.1007/s11664-023-10513-8

The electronic properties of n - and p -type semiconductors using nonmetals (H, B, C, N, O, Si, P, Se, F, Cl, Br, and I) to substitute sulfur in the TcS 2 monolayer were investigated using first-principles methods based on the density functional theory. The H-, B-, C-, N-, Si-, and P-doped systems were p -type, whereas the F-doped systems were n -type semiconductors. Numerical results showed that these nonmetals induced magnetic properties through the dopant p orbital and neighboring Tc atom d orbitals. H-, B-, N-, P-, and F-doped systems exhibited semiconducting magnetic nanomaterial features, whereas Cl-, Br-, and I-doped systems exhibited half-metallic magnetic features. The formation energy of the C-doped system was the lowest followed by the O-doped system, compared to that of the other examined systems. Under Tc-rich growth conditions, the preparation of nonmetal-doped TcS 2 was facile and stable because of its negative impurity formation energy. A more significant change was observed at the band edges of the doped systems compared to the pristine TcS 2 monolayer. These results provided fundamental insights into the doped TcS 2 monolayer for application as photocatalysts and spintronic, optoelectronic, and electronic devices.