Universal Polaronic Behavior in Elemental Doping of MoS₂ from First-Principles.

ABSTRACT: Elemental doping of two-dimensional (2D) semiconductors is crucial for manipulating their electrical and optical properties and enhancing the performance of advanced 2D devices. However, doping methods, such as ion implantation and chemical vapor deposition, can produce various outcomes extensively, depending on the chemical environment. We systematically study the elemental doping of the monolayer MoS₂ by using density-functional theory calculations, which identify thermally stable sites among atomic substitutions, surface adsorption, and lattice interstitials of 27 elemental dopants, along with their formation energies and charge transition levels. By adopting the Koopmans-compliant hybrid functionals, the hydrogenic states predicted by semilocal functionals transform into loc

SUBMITTER: Bae S 

PROVIDER: S-EPMC11656834 | biostudies-literature | 2024 Dec

REPOSITORIES: biostudies-literature