Theoretical Design of Donor-acceptor Copolymers Based on C-, Si- and Ge-bridged Thieno[3,2-b]dithiop

来源 :第十二届全国量子化学会议 | 被引量 : 0次 | 上传用户:hsgnln
下载到本地 , 更方便阅读
声明 : 本文档内容版权归属内容提供方 , 如果您对本文有版权争议 , 可与客服联系进行内容授权或下架
论文部分内容阅读
  In this works,based on the reported polymer PCPDTTTTz(Pa1)[1] which includes electron-rich cyclopenta[2,1-b:3,4-b]dithiophene(CPDT),electron-withdrawing tetrazine(Tz)and bridge thiophene(T),we replaced CPDT with electron-rich dithienocyclopentadithiophene(DTTC),dithienosiloledithiophene(DTTSi)and dithienogermolodithiophene(DTTGe)in Pa1,and designed three(D-A)copolymers(Pa2,Pa3 and Pa4 as shown in Fig.1)in order to modify the electron-rich unit in D-A copolymers to improve the intrinsic properties of polymers for organic solar cell applications.The calculated results reveal that the designed polymers exhibit a lower orbital energy levels,a stronger and wider optical absorption,and good hole transport properties in comparison with that of Pa1.These results clearly indicated that the designed D-A copolymers Pa2-Pa4 based on C-,Si-and Ge-bridged thieno[3,2-b]dithiophene yield a good electronic and photophysical properties and thereby may act as a promising donor candidate for organic solar cell applications.
其他文献
Dimeric(RuPz)2 complex,modeling experimentally known dimers of(RuPor)2 and(RuPc)2,as well as its monomeric RuPz have been investigated using density functional theory[1].Pz,Por and Pc denote porphyraz
会议
Group VIB transition metal sulfides have widely industrial applications,such as solid lubricant,hydrogen storage,solar water splitting cells,petroleum refining catalyst and so on.The current study rep
会议
A beryllium bond is an intermolecular attraction between a beryllium atom with partial positive charge and an electronegative region in acceptor molecule.An unpaired electron in a radical molecule,suc
会议
The formation of seven types of coordination compounds containning metallacyclobutadienes(MCBS)from chloro-ligated alkylidyne structures of group 4 and 6 transition metals(MCln(C3H3))have been studied
会议
We have designed a family of complexes by coordination of hydrocarbon radicals to group 6 transition metals,which are M(OMe)3η3-C4H5,M(OMe)3η3-C6H7,M(OMe)3η3-C8H7,M(OMe)3η3-C9H5,M(OMe)3η3-C12H9,M(OMe)
会议
Monometallic(UO2)(X)2(L)3(L = pyridine(py),X = F(1),Cl(2),Br(3)and I(4); L = tetrahydrofuran(thf),X = Cl(5); L = pyrrole(pl),X = Cl(6))as well as bimetallic [(UO2)(μ2-X)(X)(L)2]2(L = py,X = F(7),Cl(8)
会议
Using density functional theory B3LYP and BP86 functional in combination with LANL2DZ(f)basis sets for Au and Ag atoms and 6-311+G** basis set for H,B,C N and O atoms,we have investigated the structur
会议
Human oxidosqualene cyclase(OSC)plays a key role in cholesterol biosynthesis.It can catalyze the linear-chain 2,3-oxidosqualene to form four-rings lanosterol,which is the precursor of cholesterol.As t
会议
This work reports a theoretical study concerning the effects of different anchoring groups(carboxylic,hydroxamic,and phosphoric anchors)on the optical properties and electron-hole quantum dynamics in
会议
Recently,the mixed monolayer-protected Au nanoparticles(MPANs)have received much attention due to their potential applications in biosensing,catalysis,drug delivery,and molecular recognition,since mor
会议