The magnetic and optical properties of 3d transition metal doped SnO2 nanosheets

Abstract

Based on first-principles calculations, we study the electronic structure, magnetic properties and optical properties of transition metal (TM) doped SnO₂NSs. Computational results indicate that pristine SnO₂NSs is a direct gap semiconductor with nonmagnetic states. Cr, Mn, Fe atom doping can induce 2μ_B, −3μ_B and 2μ_B magnetic moment, respectively, while Ni atom doped SnO₂NSs keeps the nonmagnetic states. More interestingly, Fe doped SnO₂NSs becomes an indirect gap semiconductor, and the Cr, Mn and Ni atom doping maintain the character of direct gap semiconductor. For optical properties, the optical absorption edge shows red shift phenomenon for a TM atom (Cr, Mn, Fe or Ni) doped SnO₂NSs. In addition, the tensity of absorption, reflection and refraction coefficient are enhanced significantly in the visible light region, which may be very useful for the design of solar cells, photoelectronic devices and photocatalysts.