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Atomic alternate doping is the experimentally implementable and most effective method to change the electronic properties and modulate bandgaps of 2D materials. Herein, fundamental electronic properties of single‐atom‐doped monolayer CSb are investigated using a density generalization based on the first‐principles approach. The dopant atoms cover main families from group III to group VI due to the one more or one less electron than the C (or Sb atoms). The calculations show that through substitutional doping (Si/Ge/O/S atom replaces one C atom or Al/Ga/P atom replaces one Sb atom), the monolayer CSb‐doped system can be transformed from indirect bandgap semiconductor into direct bandgap semiconductor. More interestingly, the localized short‐range magnetic properties are found in monolayer CSb when one C atom is substitutionally doped with N or As atoms, while the long‐range magnetic properties are found in monolayer CSb when one Sb atom is substitutionally doped with O or S atoms. The introduced magnetic moment ranges from −0.150 to 0.314 μB. A valuable basis and reference data for the application of CSb‐doped systems in next‐generation electronics and spintronics devices will be provided. [ABSTRACT FROM AUTHOR]

Atom doping can efficiently modify the electronic properties of two-dimensional materials by adjusting the crystal structure and electronic states. Based on the density functional theory, we systematically investigate the influence of different doping atoms and different doping types on the structural, electronic, and magnetic properties of SnS 2 /WSe 2 heterostructures. The calculation results indicate that single-atom doping can modify the electronic structure of SnS 2 /WSe 2 heterojunction. The magnetic moments were found in D-SnS 2 /WSe 2 (D = B, N, and Sb) and F–SnS 2 /WSe 2 (F V, Mn, and Ta) heterobilayers. In the case of co-doping, the B–Mn, In–Mn, B–Re, In–Re, N–Mn, and N–Re co-doped SnS 2 /WSe 2 systems transformed from a direct semiconductor to an indirect bandgap semiconductor with the increased bandgap. A wide range of band gaps will provide a promising application of doped SnS 2 /WSe 2 -based optoelectronic and magnetic semiconductor devices. • Electronic properties of substitutionally doped SnS 2 /WSe 2 hetero-bilayers are investigated by using DFT-D3 and HSE06. • The single-atom doping can modify the electronic structure of SnS 2 /WSe 2 heterojunction. • Band gaps of SnS 2 /WSe 2 hetero-bilayers could be modulated by substitutionally doping. • The magnetic moments was found in D-SnS 2 /WSe 2 (D = B, N and Sb) and F–SnS 2 /WSe 2 (F V, Mn and Ta) heterobilayers. [ABSTRACT FROM AUTHOR]