A DFT Study for Electronic Properties of 2D Porous Graphenes and BN Co-doped Derivatives
作者单位：College of Chemical and Environmental EngineeringHarbin University of Science and Technology
会议名称：《中国化学会第十二届全国量子化学会议》
会议日期：2014年
学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070304[理学-物理化学(含∶化学物理)] 0703[理学-化学] 070301[理学-无机化学]
摘 要：Recently,a novelπ-conjugated microporous frameworks have been attracted a lot of interest for possible application as low-dimensional electronics.1,2 Especially,such structures similar to aza-fused conjugated-microporous-polymer（CMPs）has been successfully synthesized.1 In this work we investigated electronic properties of a series of 2D Benzo-CMPs and their BN co-doped derivatives based on PBE/DFT method using the SIESTA package,as shown in Figure 1n-Benzo-CMPs（n=3,4,5）can be viewed as n-fused benzenes replacing each double bond in graphene and BN-n-Benzo-CMPs are their corresponding BN co-doped *** calculated results indicate that all porous graphenes in Figure 1 are semiconductors with a direct band gap from 0.57-1.75e V and can possess nanometer-scale pore *** pore size increases,the band gap *** co-doping could make the band gap *** tunable electronic properties via BN co-doping and pore size offered by Benzo-CMPs may be exploited for applications in low-dimensional electronics.