合成一种新型寡聚噻吩类有机小分子2,5-二[5-(4′-辛基-[2,2′-二噻吩]-5-基)-3-己基-1,3,4-噁二唑-2-硫酮]噻吩(DHOT),并将其应用于太阳能电池中。研究结果表明:DHOT具有较好的热稳定性、良好的溶解性能和成膜性能;在薄膜状态下,DHOT的吸收光谱范围为300~600 nm,其最大吸收峰在425 nm处,相应的光学带隙为2.17 e V;用DHOT组装太阳能电池,其结构为ITO/PEDOT:PSS/DHOT:PC71BM/Zr Acac/Al;当DHOT与PC71BM质量比为1:1时,其能量转换效率为1.03%,对应的开路电压为0.84 V,短路电流密度为3.99 m A/cm2,填充因子为30.7%。
Isometric heat capacity cv and isobar heat capacity cp of Ru metal in HCP,FCC,BCC and liquid state were calculated by using pure element systematic theory.The results are in good agreement with joint army-navy-air force(JANAF) experimental value and the calculation result by first-principle(FP) method.But the results have great differences in contrast to Scientific Group Thermodata Europe(SGTE) database.The cause is found that it cannot neglect the electron devotion to heat capacity to adjust cp in one-atom(OA) method.The disparity between OA method and SGTE database was discussed.The main cause is that OA method adopts the crosspoint with iso-Ec-line and iso-a-line in hybritriangle to determine the properties,but SGTE database is obtained by extrapolation from activity measurements and critical assessment of data from a large number of binary system.Thermodynamic properties of Ru metal in HCP,FCC,BCC and liquid state,such as entropy S,enthalpy H and Gibbs energy G were calculated.Therefore,the full description of thermodynamic properties from 0 K to random temperature is implemented.
In this paper,taking Nb-Mo alloy system as an example,the equations of concentration of characteristic atoms of alloys in BCC structure were obtained on the basis of the idea of systematic science of alloys and the number of coordination atoms.The concentrations of characteristic atoms in B2-NbMo type ordered alloys were calculated as functions of ordering degree(s) and composition xMo.When s=smax,the concentrations of characteristic atoms of stoichiometric B2-NbMo intermetallic compound are equal to that of alloys,that is,Nb 8 x0.5 at.,Mo 0 x0.5 at.As ordering degree decreases,characteristic atoms Nb 8A andM o 0A of B2-NbMo type ordered alloy split.And the degree of splitting of characteristic atoms increases with the ordering degree decreasing.Therefore,disordered alloys and various types of ordered alloys can be designed.
Based on the idea of systematic science of alloys, we derived the interaction equations of binary alloys in BCC structure in this paper. According to the basic information of characteristic atoms sequences and characteristic crystals sequences of Nb-Mo alloy system and the concentrations of characteristic atoms of Nb-Mo alloy system, the properties of DO3-Nb3Mo type ordered alloys, B2-NbMo type ordered alloys and DO3-NbMo3 type ordered alloys and disordered alloys were calcu-lated. The results show that the properties of ordered alloys exhibit stronger variations than those of disordered Nb(1-x)Mox alloys when approaching the stoichiometric ratio, whereas the opposite trend occurs when deviating from the stoichiometric ratio. The main reason is that the ordering degree is maximal at the stoichiometric ratio while it decreases linearly when deviating from stoichiometric ratio. On the contrary, the number of bonding electrons among atoms increases with the simultaneous decreasing of the nearly free electrons, which shortens the bond lengths and thus strengthens the crystal bonding.
