Abstract
Motivated by the experimental success of RuSe2 (Angew. Chem. Int. Ed. 60 2021) and 1T−CrTe2 (Nat. Commun 809 2021) sheets for hydrogen production and room-temperature ferromagnetism respectively, we investigate the effects of external factors, atomic substitutional doping and chemical functionalization on the ground state properties of RuTe2 sheet. By using density functional theory (DFT) and DFT+ Hubbard U, we found that the RuTe2 and RuSTe sheets exhibit nonmagnetic semiconducting property whereas Mn−RuTe2 sheet is a ferromagnetic metal with good stability. The obtained band-gap for RuTe2, and RuSTe sheets reduce in DFT+U approach, as compared with DFT calculations. The band-gap of RuTe2 sheet can be further tuned under applied mechanical strain. It is noted that the Janus RuSTe sheet improves the carrier mobility as compared with that of RuTe2 sheet. It is revealed that the semiconductor to metal transition occurred for RuTe2 sheet at 8 V/nm. In addition, the semiconducting property of pure RuTe2 is modulated into half-metallic (HM) for Li−RuTe2 and metallic for Na/K−RuTe2 structures. Antiferromagnetic (AFM) and ferromagnetic (FM) is the ground state for Li/K−RuTe2 and Na−RuTe2 structures, respectively. For further investigations, we find that Mn doped RuTe2 (Mn−RuTe2) show the ferromagnetic property. The Mn−RuTe2 sheet prefers in-plane as the easy axis magnetization direction based on the calculated magnetic anisotropy energies (MAE). The results demonstrate the potentials of RuTe2, RuSTe and Mn−RuTe2 sheets for optoelectronics, sensing, and spintronics device applications.
[Display omitted]
•RuTe2, RuSTe and Mn−RuTe2 sheets have been investigated using DFT+U method.•It is noted that the Janus RuSTe sheet improves the carrier mobility as compared with that of RuTe2 sheet.•It is revealed that the semiconductor to metal transition occurred for RuTe2 sheet at 8 V/nm.•The semiconducting property of pure RuTe2 is modulated into half-metallic (HM) for Li−RuTe2 and metallic for Na/K−RuTe2 structures.•We find that Mn doped RuTe2 (Mn−RuTe2) show the ferromagnetic property.