摘要：Tin dioxide (SnO 2 ) is a commonly known material with the rutile structure of wide band gap ntype semiconductor which is widely used like ZnO common oxide materials in daily life. But comparing with ZnO, it has a wider band gap (about 3.6 eV), and a higher exciton binding energy 130 meV. Because of its excellent optical, electrical and other excellent physical and chemical characteristics, SnO 2 has been widely adapted in thermoelectric film, gas sensor, photovoltaic devices, magnetic materials, and other related fields. A large number of theories and experiments illustrate that, after the proper doping, the remarkable improvements can be achieved. Based on the first principle, we investigated the photoelectric properties and magnetic properties when the Mn and S were doped in SnO 2 . It was shown by calculation that a Mn atom provides 1.52 μB magnetic moment and a S atom provides 0.06 μB, while O and Sn atoms rarely contribute to the system. In the system the magnetism is mainly derived from the Mn-3d electronic spin polarization.
其他摘要：Tin dioxide (SnO 2 ) is a commonly known material with the rutile structure of wide band gap ntype semiconductor which is widely used like ZnO common oxide materials in daily life. But comparing with ZnO, it has a wider band gap (about 3.6 eV), and a higher exciton binding energy 130 meV. Because of its excellent optical, electrical and other excellent physical and chemical characteristics, SnO 2 has been widely adapted in thermoelectric film, gas sensor, photovoltaic devices, magnetic materials, and other related fields. A large number of theories and experiments illustrate that, after the proper doping, the remarkable improvements can be achieved. Based on the first principle, we investigated the photoelectric properties and magnetic properties when the Mn and S were doped in SnO 2 . It was shown by calculation that a Mn atom provides 1.52 μB magnetic moment and a S atom provides 0.06 μB, while O and Sn atoms rarely contribute to the system. In the system the magnetism is mainly derived from the Mn-3d electronic spin polarization.
