B、Cu共掺杂单层g-C_(3)N_(4)电子结构及光学性质的第一性原理研究  

First principles study on the electronic structure andoptical properties of B and Cu co-doped monolayer g-C_(3)N_(4)

作　　者：谭秀娟[1] 张旭阳 杨烁 王勇[1] 张旭昀[1] TAN Xiujuan;ZHANG Xuyang;YANG Shuo;WANG Yong;ZHANG Xuyun(School of Mechanical Science and Engineering,Northeast Petroleum University,Daqing 163318,China;Northeast Light Alloy Co.,Ltd.,Harbin 150060,China;AECC Harbin Dong'an Engine Co.,Ltd.,Harbin 150066,China)

机构地区：[1]东北石油大学机械科学与工程学院,黑龙江大庆163000 [2]东北轻合金有限责任公司,哈尔滨150060 [3]中国航发哈尔滨东安发动机有限公司,哈尔滨150066

出　　处：《功能材料》2024年第7期7111-7115,7131,共6页Journal of Functional Materials

基　　金：黑龙江省自然科学基金项目(LH2023E016);国家自然科学基金项目(51974091)。

摘　　要：g-C_(3)N_(4)是一种极具潜力的绿色半导体光催化剂,但其带隙较宽,对可见光利用率有限。通过元素掺杂可以有效提高g-C_(3)N_(4)的光催化性能,采用第一性原理方法研究了非金属元素B和金属元素Cu共掺杂对g-C_(3)N_(4)电子结构于光学性质的影响机理,结果表明,B、Cu共掺杂g-C_(3)N_(4)(001)表面的最稳定位点为B占据H位点,而Cu占据N2位点。B、Cu共掺杂相比单一B元素掺杂可以使g-C_(3)N_(4)(001)表面的能隙和功函数进一步下降,Cu元素的加入主要改善了B掺杂的g-C_(3)N_(4)(001)表面的电子导通能力以及对光的捕捉能力,从而提高了光催化活性。g-C_(3)N_(4) is a highly promising green semiconductor photocatalyst,but its bandgap is wide and its utilization efficiency for visible light is limited.The photocatalytic performance of g-C_(3)N_(4) can be effectively improved through element doping.This paper uses first principles methods to study the mechanism of the influence of non-metallic element B and metallic element Cu co doping on the electronic structure and optical properties of g-C_(3)N_(4).The results indicate that the most stable localization point for B,Cu co-dopped g-C_(3)N_(4)(001)surface is that B occupies the H site,while Cu occupies the N2 site.B.Compared with single B element doping,co doping with Cu can further reduce the energy gap and work function of g-C_(3)N_(4)(001)surface.The addition of Cu mainly improves the electronic conductivity and light capture ability of B-doped g-C_(3)N_(4)(001)surface,thereby enhancing photocatalytic activity.

关 键 词：g-C_(3)N_(4) 光催化 第一性原理 电子结构 光学性质 

分 类 号：O641.1[理学—物理化学] O647.3[理学—化学]