This paper carries out first principles calculation of the structure, electronic and optical properties of BexZn1-xO alloys based on the density-functional theory for the compositions x = 0.0, 0.25, 0.5, 0.75, 1.0. Th...This paper carries out first principles calculation of the structure, electronic and optical properties of BexZn1-xO alloys based on the density-functional theory for the compositions x = 0.0, 0.25, 0.5, 0.75, 1.0. The lattice constants deviations of alloys obey Vegard＇s law well. The BexZn1-xO alloys have the direct band gap （Г-Г） character, and the bowing coefficients axe less than the available theoretical values. Moreover, it investigates in detail the optical properties （dielectric functions, absorption spectrum and refractive index） of these ternary mixed crystals. The obtained results agree well with the available theoretical and experimental values.展开更多
Cubic phase MgxZn1-x O/MgO multilayer heterostructures （c-Mgx Zn1-xO/MgO MHs） are grown on Si（100） and quartz substrates by reactive electron beam evaporation at low temperature （250℃）. Cross-sectional morpholo...Cubic phase MgxZn1-x O/MgO multilayer heterostructures （c-Mgx Zn1-xO/MgO MHs） are grown on Si（100） and quartz substrates by reactive electron beam evaporation at low temperature （250℃）. Cross-sectional morphology observations by field-emission scanning electron microscopy show the legible interfaces of c-MgxZn1-x O/MgO MHs. X-ray diffraction demonstrates that c-MgxZn1-xO/MgO MHs are of highly （100）-oriented. Optical trans- mission investigations of c-Mgx Zn1-x O/MgO MHs on quartz substrates reveal the coexistence of the two phases, c-MgxZn1-xO and MgO. Photoluminescence examination indicates the emergence of deep-ultraviolet emission centred at about 290nm along with the blue shift of the ultraviolet emission from 405nm to 39Gnm when the nominal thickness of c-MgxZn1-xO well layers of MHs is diminished to 3nm, which is probably originated from quantum confinement effect.展开更多
The energy band properties, density of states, and band alignment of the BexZn1-xO1-ySy alloy （Be- and S-doped wurtzite ZnO） are investigated by the first-principles method. BexZn1-xO1-ySy alloy is a direct band gap...The energy band properties, density of states, and band alignment of the BexZn1-xO1-ySy alloy （Be- and S-doped wurtzite ZnO） are investigated by the first-principles method. BexZn1-xO1-ySy alloy is a direct band gap semiconductor, the valence band maximum （VBM） and the conduction band minimum （CBM） of BexZn1-xO1-ySy are dominated by S 3p and Zn 4s states, respectively. The band gap and lattice constant of BexZn1-xO1-ySy alloy can be modulated by changing the doped content values x and y. With the increase in Be content value x in the BexZnl-xOl-ySy alloy, the band gap increases and the lattice constant reduces, but the situation is just the opposite when increasing the S content value y in the BexZn1-xO1-ySy alloy. Because the lattice constant of Be0.375Zn0.625O0.75S0.25 alloy is well matched with that of ZnO and its energy gap is large compared with that of ZnO, so the Be0.375Zn0.625O0.75S0.25 alloy is suitable for serving as the blocking material for a high-quality ZnO-based device.展开更多
基金supported by the National Natural Science Foundation of China (Grant Nos. 10974139 and 10964002)the Specialized Research Fund for the Doctoral Program of Higher Education of China (Grant No. 20050610010)+1 种基金the Science-Technology Foundation of Guizhou Province of China (Grant Nos. [2009]2066,[2009]06 and [2010]2146)the Project of Aiding Elites’ Research Condition of Guizhou Province of China (Grant No. TZJF-2008-42)
文摘This paper carries out first principles calculation of the structure, electronic and optical properties of BexZn1-xO alloys based on the density-functional theory for the compositions x = 0.0, 0.25, 0.5, 0.75, 1.0. The lattice constants deviations of alloys obey Vegard＇s law well. The BexZn1-xO alloys have the direct band gap （Г-Г） character, and the bowing coefficients axe less than the available theoretical values. Moreover, it investigates in detail the optical properties （dielectric functions, absorption spectrum and refractive index） of these ternary mixed crystals. The obtained results agree well with the available theoretical and experimental values.
基金Supported by the National Natural Science Foundation of China under Grant No 50472058.
文摘Cubic phase MgxZn1-x O/MgO multilayer heterostructures （c-Mgx Zn1-xO/MgO MHs） are grown on Si（100） and quartz substrates by reactive electron beam evaporation at low temperature （250℃）. Cross-sectional morphology observations by field-emission scanning electron microscopy show the legible interfaces of c-MgxZn1-x O/MgO MHs. X-ray diffraction demonstrates that c-MgxZn1-xO/MgO MHs are of highly （100）-oriented. Optical trans- mission investigations of c-Mgx Zn1-x O/MgO MHs on quartz substrates reveal the coexistence of the two phases, c-MgxZn1-xO and MgO. Photoluminescence examination indicates the emergence of deep-ultraviolet emission centred at about 290nm along with the blue shift of the ultraviolet emission from 405nm to 39Gnm when the nominal thickness of c-MgxZn1-xO well layers of MHs is diminished to 3nm, which is probably originated from quantum confinement effect.
基金supported by the National Natural Science Foundation of China(Grant No.61078046)the Special Funds for Provincial Strategic and Emerging Industries Projects of Guangdong Province,China(Grant No.2012A080304016)the Youth Foundation of South China Normal University,China(Grant No.2012KJ018)
文摘The energy band properties, density of states, and band alignment of the BexZn1-xO1-ySy alloy （Be- and S-doped wurtzite ZnO） are investigated by the first-principles method. BexZn1-xO1-ySy alloy is a direct band gap semiconductor, the valence band maximum （VBM） and the conduction band minimum （CBM） of BexZn1-xO1-ySy are dominated by S 3p and Zn 4s states, respectively. The band gap and lattice constant of BexZn1-xO1-ySy alloy can be modulated by changing the doped content values x and y. With the increase in Be content value x in the BexZnl-xOl-ySy alloy, the band gap increases and the lattice constant reduces, but the situation is just the opposite when increasing the S content value y in the BexZn1-xO1-ySy alloy. Because the lattice constant of Be0.375Zn0.625O0.75S0.25 alloy is well matched with that of ZnO and its energy gap is large compared with that of ZnO, so the Be0.375Zn0.625O0.75S0.25 alloy is suitable for serving as the blocking material for a high-quality ZnO-based device.
