Doping of rhenium disulfide monolayers: a systematic first principles study

Area of Science:

• Materials Science
• Condensed Matter Physics
• Computational Chemistry

Background:

• Rhenium disulfide (ReS2) is a unique layered semiconductor with a distinct electronic band structure.
• Functionalization of ReS2 is crucial for next-generation technological applications.
• Understanding doping effects is key to tailoring ReS2 properties.

Purpose of the Study:

• To systematically investigate the structural, electronic, and magnetic properties of substitutionally doped ReS2 monolayers.
• To identify optimal non-metallic and metallic dopants for n-type and p-type conductivity in ReS2.
• To explore the impact of doping on the magnetic properties of ReS2.

Main Methods:

• First-principles density functional calculations were employed.
• Systematic study of substitutional doping at both Sulfur (S) and Rhenium (Re) sites.
• Analysis of structural stability, electronic band structure, and magnetic moments.

Main Results:

• Substitutional doping in ReS2 is sensitive to growth conditions.
• Chlorine (Cl) is identified as an ideal n-type dopant.
• Phosphorus (P) is the most promising p-type dopant among non-metals.
• Molybdenum (Mo) shows potential for p-type doping with favorable energetics and electronic properties.
• Doping with transition metals can induce net magnetic moments of 0 or 1 Bohr magneton (μB).

Conclusions:

• Non-metallic and metallic doping offers a viable route to tune the electronic and magnetic properties of ReS2 monolayers.
• Specific dopants like Cl, P, and Mo can effectively achieve n-type and p-type conductivity.
• The findings provide a theoretical basis for experimental realization of functionalized ReS2 for electronic and spintronic devices.