【摘 要】
：
本文基于密度泛函理论及第一性原理,采用Materials Studio软件比较了LED常用界面材料导热胶中的填料SiC和Al-SiC的声子谱和能带结构.计算结果显示,SiC晶体的平均频率集中在80
【机 构】
：
郑州大学化工与能源学院,郑州450001
【出 处】
：
第八届国际分子模拟与信息技术应用学术会议
论文部分内容阅读
本文基于密度泛函理论及第一性原理,采用Materials Studio软件比较了LED常用界面材料导热胶中的填料SiC和Al-SiC的声子谱和能带结构.计算结果显示,SiC晶体的平均频率集中在800cm-1,Al-SiC晶体的平均振动频率集中在1200cm-1;Al-SiC晶体的费米能级穿过导带,并且其态密度存在着更宽的带隙.说明Al-SiC晶体具有金属的性质,热导率较高,且稳定性更好.此研究为高导热材料的研发提供理论基础.
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