This study delves into the charge transfer mechanism of boron (B)-doped 3C-SiC through first-principles investigations. We explore the effects of B doping on the electronic properties of 3C-SiC, focusing on a 12.5% im...This study delves into the charge transfer mechanism of boron (B)-doped 3C-SiC through first-principles investigations. We explore the effects of B doping on the electronic properties of 3C-SiC, focusing on a 12.5% impurity concentration. Our comprehensive analysis encompasses structural properties, electronic band structures, and charge density distributions. The optimized lattice constant and band gap energy of 3C-SiC were found to be 4.373 Å and 1.36 eV respectively, which is in agreement with previous research (Bui, 2012;Muchiri et al., 2018). Our results show that B doping narrows the band gap, enhances electrical conductivity, and influences charge transfer interactions. The charge density analysis reveals substantial interactions between B dopants and surrounding carbon atoms. This work not only enhances our understanding of the material’s electronic properties, but also highlights the importance of charge density analysis for characterizing charge transfer mechanisms and their implications in the 3C-SiC semiconductors.展开更多
Boron- and cerium-codoped TiO2 photocatalysts were synthesized using modified sol-gel reaction process and characterized by X- ray diffraction （XRD）, X-ray photoelectron spectroscopy （XPS）, particle size distribut...Boron- and cerium-codoped TiO2 photocatalysts were synthesized using modified sol-gel reaction process and characterized by X- ray diffraction （XRD）, X-ray photoelectron spectroscopy （XPS）, particle size distribution （PSD）, diffuse reflectance spectra （DRS）, and Brunauer-Emmett-Teller （BET）. The photocatalytic activities were evaluated by monitoring the degradation of dye Acid Red B （ARB）. The results showed that the prepared photocatalysts were mixed oxides mainly consisting of titania, ceria, and boron oxide. The structure of TiO2 could be transformed from amorphous to anatase and then to rutile by increasing calcination temperature; the transformation being accompanied by the growth of particle size without any obvious change in phase structure of CeO2. The XPS of B1.6Ce1.0-TiO2 prepared at 500℃ showed that a few boron atoms were incorporated into titania and ceria lattice, whereas others existed as B2O3. Cerium ions existed in two states, Ce^3＋ and Ce^4＋, and the atomic ratio of Ce^3＋/Ce^4＋ was 1.86. When boron and cerium were doped, the UV-Vis adsorption band wavelength showed an obvious shift toward the visible range （〈526 nm）. As the atomic ratio of Ce/Ti increased to 1.0, the absorbance edge wavelength increased to 481 nm. The absorbance edge wavelength decreased for higher cerium doping levels （Ce/Ti=2.0）. The particles size ranged from 122 to 255 nm with a domain at 168 nm （39.4%）. The degradation of ARB dye indicated that the photocatalytic activities of boron- and cerium-codoped TiO2 were much higher than those of P25 （a standard TiO2 powder）. The activities increased as the boron doping increased, whereas decreased when the Ce/Ti atomic ratio was greater than 0.5. The optimum atomic ratio of B/Ti and Ce/Ti was 1.6 and 0.5, respectively.展开更多
Urushiol polymer containing B-N bond (PUBN) was synthesized with urushiol-boron polymer and diethylene triamine. Its structure was characterized by XPS, IR, UV, HPLC, DTA-TG and elemental analysis. The physico-mechani...Urushiol polymer containing B-N bond (PUBN) was synthesized with urushiol-boron polymer and diethylene triamine. Its structure was characterized by XPS, IR, UV, HPLC, DTA-TG and elemental analysis. The physico-mechanical and anticorrosive properties of the polymer were also investigated. The results show that the coating of PUBN can be hardened in 2 h at room temperature and its film has excellent physico-mechanical properties and good anticorrosive properties.展开更多
文摘This study delves into the charge transfer mechanism of boron (B)-doped 3C-SiC through first-principles investigations. We explore the effects of B doping on the electronic properties of 3C-SiC, focusing on a 12.5% impurity concentration. Our comprehensive analysis encompasses structural properties, electronic band structures, and charge density distributions. The optimized lattice constant and band gap energy of 3C-SiC were found to be 4.373 Å and 1.36 eV respectively, which is in agreement with previous research (Bui, 2012;Muchiri et al., 2018). Our results show that B doping narrows the band gap, enhances electrical conductivity, and influences charge transfer interactions. The charge density analysis reveals substantial interactions between B dopants and surrounding carbon atoms. This work not only enhances our understanding of the material’s electronic properties, but also highlights the importance of charge density analysis for characterizing charge transfer mechanisms and their implications in the 3C-SiC semiconductors.
基金Project supported by the National Natural Science Foundation of China (No. 20277010)
文摘Boron- and cerium-codoped TiO2 photocatalysts were synthesized using modified sol-gel reaction process and characterized by X- ray diffraction （XRD）, X-ray photoelectron spectroscopy （XPS）, particle size distribution （PSD）, diffuse reflectance spectra （DRS）, and Brunauer-Emmett-Teller （BET）. The photocatalytic activities were evaluated by monitoring the degradation of dye Acid Red B （ARB）. The results showed that the prepared photocatalysts were mixed oxides mainly consisting of titania, ceria, and boron oxide. The structure of TiO2 could be transformed from amorphous to anatase and then to rutile by increasing calcination temperature; the transformation being accompanied by the growth of particle size without any obvious change in phase structure of CeO2. The XPS of B1.6Ce1.0-TiO2 prepared at 500℃ showed that a few boron atoms were incorporated into titania and ceria lattice, whereas others existed as B2O3. Cerium ions existed in two states, Ce^3＋ and Ce^4＋, and the atomic ratio of Ce^3＋/Ce^4＋ was 1.86. When boron and cerium were doped, the UV-Vis adsorption band wavelength showed an obvious shift toward the visible range （〈526 nm）. As the atomic ratio of Ce/Ti increased to 1.0, the absorbance edge wavelength increased to 481 nm. The absorbance edge wavelength decreased for higher cerium doping levels （Ce/Ti=2.0）. The particles size ranged from 122 to 255 nm with a domain at 168 nm （39.4%）. The degradation of ARB dye indicated that the photocatalytic activities of boron- and cerium-codoped TiO2 were much higher than those of P25 （a standard TiO2 powder）. The activities increased as the boron doping increased, whereas decreased when the Ce/Ti atomic ratio was greater than 0.5. The optimum atomic ratio of B/Ti and Ce/Ti was 1.6 and 0.5, respectively.
基金This work is supported by the National Natural Science Foundation of China
文摘Urushiol polymer containing B-N bond (PUBN) was synthesized with urushiol-boron polymer and diethylene triamine. Its structure was characterized by XPS, IR, UV, HPLC, DTA-TG and elemental analysis. The physico-mechanical and anticorrosive properties of the polymer were also investigated. The results show that the coating of PUBN can be hardened in 2 h at room temperature and its film has excellent physico-mechanical properties and good anticorrosive properties.
