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
以2D叠层炭布为增强体,以掺加硅粉、炭粉和碳化硅粉3种无机粉体的糠酮树脂为前驱体,经浸渍、热压固化、炭化裂解和高温热处理过程制备出炭/炭-碳化硅(C/C-SiC)复合材料。采用多功能密度测试仪、扫描电子显微镜(SEM)、X射线衍射仪(XRD)...以2D叠层炭布为增强体,以掺加硅粉、炭粉和碳化硅粉3种无机粉体的糠酮树脂为前驱体,经浸渍、热压固化、炭化裂解和高温热处理过程制备出炭/炭-碳化硅(C/C-SiC)复合材料。采用多功能密度测试仪、扫描电子显微镜(SEM)、X射线衍射仪(XRD)和力学万能试验机,研究了硅粉、炭粉和碳化硅粉的掺加量以及后续化学气相渗透(CVI)处理对C/C-SiC复合材料致密度、微观结构及抗弯强度的影响。结果表明:硅粉、炭粉和碳化硅粉掺加后所形成的碳化硅颗粒对复合材料起到颗粒弥散增强的作用。具体而言,粉体掺加量越多,C/C-SiC复合材料越致密,抗弯强度越大;在三点弯曲载荷作用下,C/C-SiC复合材料呈假塑性断裂模式,并且出现层间开裂现象。对C/C-SiC复合材料进行10 h CVI处理后发现,形成的热解炭可以作为炭纤维与树脂炭基体之间的界面,弥补了树脂炭的微孔,相比于未进行CVI处理的C/C-SiC复合材料,密度最大提高了4.98%,抗弯强度最大提高了38.86%。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supported by the Funding of National Key Laboratory,the Pre-Research Funding,China(No.6142907200301)the Key Laboratory of Lightweight High Strength Structural Materials and State Key Laboratory of Powder Metallurgy in Central South University for financial support。
文摘以2D叠层炭布为增强体,以掺加硅粉、炭粉和碳化硅粉3种无机粉体的糠酮树脂为前驱体,经浸渍、热压固化、炭化裂解和高温热处理过程制备出炭/炭-碳化硅(C/C-SiC)复合材料。采用多功能密度测试仪、扫描电子显微镜(SEM)、X射线衍射仪(XRD)和力学万能试验机,研究了硅粉、炭粉和碳化硅粉的掺加量以及后续化学气相渗透(CVI)处理对C/C-SiC复合材料致密度、微观结构及抗弯强度的影响。结果表明:硅粉、炭粉和碳化硅粉掺加后所形成的碳化硅颗粒对复合材料起到颗粒弥散增强的作用。具体而言,粉体掺加量越多,C/C-SiC复合材料越致密,抗弯强度越大;在三点弯曲载荷作用下,C/C-SiC复合材料呈假塑性断裂模式,并且出现层间开裂现象。对C/C-SiC复合材料进行10 h CVI处理后发现,形成的热解炭可以作为炭纤维与树脂炭基体之间的界面,弥补了树脂炭的微孔,相比于未进行CVI处理的C/C-SiC复合材料,密度最大提高了4.98%,抗弯强度最大提高了38.86%。
