摘要
采用周期性密度泛函理论,在PW91/DNP水平上研究了4,7-二(5-溴噻吩-2-基)-2,1,3-苯并噻二唑(简称DBrTBT)在CdSe(100)和CdSe(111)表面的吸附.吸附前后DBrTBT的Mulliken电荷和前线轨道分析表明:当DBrTBT分别吸附在CdSe(100)和CdSe(111)表面时,DBrTBT向CdSe(100)和CdSe(111)表面的电荷转移量分别为0.220和0.058e.吸附能、能隙和态密度分析表明:DBrTBT吸附于CdSe(100)表面的吸附能(-15.37 eV)强于吸附于CdSe(111)表面的吸附能(-2.50 eV),有更强的表面驰豫现象.DBrTBT吸附于CdSe(100)表面的能隙小于吸附于CdSe(111)表面的能隙.DBrTBT与CdSe(100)表面形成的共混膜是具有更好光伏性能的太阳能电池材料.
The periodic density functional theory at the PW91/DNP level are used to investigate the adsorption of 4,7-bis(5-bromithien-2-yl)-2,1,3-benzothiadiazole(DBrTBT for short)on CdSe(100)and CdSe(111)surfaces.The mulliken charges and frontier orbital of the DBrTBT before and after adsorption are discussed.The results showed that there are charge transfer between DBrTBT and surfaces when the DBrTBT adsorption on CdSe(100)and CdSe(111)surfaces,and the DBrTBT transfer 0.220 and 0.058 e to CdSe(100)and CdSe(111)surfaces,respectively.The adsorption energy,energy gap and density of states are discussed.The results showed that the adsorption energy(-15.37 eV)of the DBrTBT on CdSe(100)surface is stronger than that on CdSe(111)surface(-2.50 eV),and the surface relaxation is stronger.The energy gap of DBrTBT on CdSe(100)surface is smaller than that on CdSe(111)surface.The blending film formed by DBrTBT and CdSe(100)surface is a better material for photovoltaic solar cell.
作者
张福兰
罗臣
ZHANG Fu-lan;LUO Chen(Chongqing Key Laboratory of Inorganic Special Functional Materials,College of Chemistry and Chemical Engineering,Yangtze Normal University,Chongqing 408100,China)
出处
《分子科学学报》
CAS
北大核心
2020年第6期472-476,I0003,共6页
Journal of Molecular Science
基金
重庆市教委科学技术资助项目(KJ1601215)
教育部“春晖计划”资助项目(Z2016177)。
