The prospect ofα-Ga2O3 in optical and electrical devices application is fascinating.In order to obtain better performance,Ge and F elements with similar electronegativity and atomic size are selected as dopants.Based...The prospect ofα-Ga2O3 in optical and electrical devices application is fascinating.In order to obtain better performance,Ge and F elements with similar electronegativity and atomic size are selected as dopants.Based on density functional theory(DFT),we systematically research the electronic structure and optical properties of dopedα-Ga2O3 by GGA+U calculation method.The results show that Ge atoms and F atoms are effective n-type dopants.For Ge-dopedα-Ga2O3,it is probably obtained under O-poor conditions.However,for F-dopedα-Ga2O3,it is probably obtained under O-rich conditions.The doping system of F element is more stable due to the lower formation energy.In this investigation,it is found that two kinds of doping can reduce theα-Ga2O3 band gap and improve the conductivity.What is more,it is observed that the absorption edge after doping has a blue shift and causes certain absorption effect on the visible region.Through the whole scale of comparison,Ge doping is more suitable for the application of transmittance materials,yet F doping is more appropriate for the application of deep ultraviolet devices.We expect that our research can provide guidance and reference for preparation ofα-Ga2O3 thin films and photoelectric devices.展开更多
Single phase of Fe^3＋-doped α-Ga2-xFexO3（α-GF x O, x = 0.1, 0.2, 0.3, 0.4） is synthesized by treating the β-Ga2-x Fe x O3（β-GF x O） precursors at high temperatures and high pressures. Rietveld refinements of ...Single phase of Fe^3＋-doped α-Ga2-xFexO3（α-GF x O, x = 0.1, 0.2, 0.3, 0.4） is synthesized by treating the β-Ga2-x Fe x O3（β-GF x O） precursors at high temperatures and high pressures. Rietveld refinements of the X-ray diffraction data show that the lattice constants increase monotonically with the increase of Fe^3＋content. Calorimetric measurements show that the temperature of the phase transition from α-GF x O to β-GF x O increases, while the associated enthalpy change decreases upon increasing Fe^3＋content. The optical energy gap deduced from the reflectance measurement is found to decrease monotonically with the increase in Fe3＋content. From the measurements of magnetic field-dependent magnetization and temperature-dependent inverse molar susceptibility, we find that the superexchange interaction between Fe^3＋ions is antiferromagnetic. Remnant magnetization is observed in the Fe^3＋-doped α-GF x O and is attributed to the spin glass in the magnetic sublattice. At high Fe^3＋doping level（x = 0.4）, two evident peaks are observed in the image part of the AC susceptibility χ ac. The frequency dependence in intensity of these two peaks as well as two spin freezing temperatures observed in the DC magnetization measurements of α-GF0.4O is suggested to be the behavior of two spin glasses.展开更多
基金Project supported by the National Natural Science Foundation of China(Grant No.51302215)the Natural Science Basic Research Program of Shaanxi Province,China(Grant Nos.2018JQ6084 and 2019JQ-860).
文摘The prospect ofα-Ga2O3 in optical and electrical devices application is fascinating.In order to obtain better performance,Ge and F elements with similar electronegativity and atomic size are selected as dopants.Based on density functional theory(DFT),we systematically research the electronic structure and optical properties of dopedα-Ga2O3 by GGA+U calculation method.The results show that Ge atoms and F atoms are effective n-type dopants.For Ge-dopedα-Ga2O3,it is probably obtained under O-poor conditions.However,for F-dopedα-Ga2O3,it is probably obtained under O-rich conditions.The doping system of F element is more stable due to the lower formation energy.In this investigation,it is found that two kinds of doping can reduce theα-Ga2O3 band gap and improve the conductivity.What is more,it is observed that the absorption edge after doping has a blue shift and causes certain absorption effect on the visible region.Through the whole scale of comparison,Ge doping is more suitable for the application of transmittance materials,yet F doping is more appropriate for the application of deep ultraviolet devices.We expect that our research can provide guidance and reference for preparation ofα-Ga2O3 thin films and photoelectric devices.
基金supported by the National Basic Research Program of China(Grant No.2010CB731605)the National Science Fund for Distinguished Young Scholars of China(Grant No.51025103)+3 种基金the National Natural Science Foundation of China(Grant Nos.51172198 and 51102206)the Natural Science Foundation of Hebei Province,China(Grant No.E2014203144)the Science Foundation for the Excellent Youth Scholars from Universities and Colleges of Hebei Province,China(Grant No.YQ2014009)the Research Program of the College Science&Technology of Hebei Province,China(Grant No.QN2014047)
文摘Single phase of Fe^3＋-doped α-Ga2-xFexO3（α-GF x O, x = 0.1, 0.2, 0.3, 0.4） is synthesized by treating the β-Ga2-x Fe x O3（β-GF x O） precursors at high temperatures and high pressures. Rietveld refinements of the X-ray diffraction data show that the lattice constants increase monotonically with the increase of Fe^3＋content. Calorimetric measurements show that the temperature of the phase transition from α-GF x O to β-GF x O increases, while the associated enthalpy change decreases upon increasing Fe^3＋content. The optical energy gap deduced from the reflectance measurement is found to decrease monotonically with the increase in Fe3＋content. From the measurements of magnetic field-dependent magnetization and temperature-dependent inverse molar susceptibility, we find that the superexchange interaction between Fe^3＋ions is antiferromagnetic. Remnant magnetization is observed in the Fe^3＋-doped α-GF x O and is attributed to the spin glass in the magnetic sublattice. At high Fe^3＋doping level（x = 0.4）, two evident peaks are observed in the image part of the AC susceptibility χ ac. The frequency dependence in intensity of these two peaks as well as two spin freezing temperatures observed in the DC magnetization measurements of α-GF0.4O is suggested to be the behavior of two spin glasses.
