A new alternating copolymer of dithienosilole and thienopyrrole-4,6-dione (PDTSTPD) possesses both a low optical bandgap (1.73 eV) and a deep highest occupied molecular orbital energy level (5.57 eV). The introduction of branched alkyl chains to the dithienosilole unit was found to be critical for the improvement of the polymer solubility. When blended with PC(71)BM, PDTSTPD exhibited a power conversion efficiency of 7.3% on the photovoltaic devices with an active area of 1 cm(2).

As one-dimension line defects, grain boundaries (GBs) can affect many intrinsic properties of graphene. In this paper, the mechanical properties of 20 representative graphene grain boundaries were studied using density functional theory and molecular dynamics. With different arrangements of the pentagonal and heptagonal rings, the grain boundary may remain flat or become inflected up to 72°. For the flat GBs, the intrinsic tensile strength decreases linearly with the formation energy with a maximum value of 93 GPa, close to that of a perfect graphene. The intrinsic tensile strength of the inflected GBs is found to generally decrease with increasing inflection angle. Stone-Wales transformation is identified as the major failure mechanism of graphene GBs at high temperatures, whereas the initial fracture site can be either on the boundary line or inside the domain. These theoretical results constitute a useful picture of the grain boundary effect on the mechanical properties of polycrystalline graphene.

A series of low‐bandgap alternating copolymers of dithienosilole and thienopyrrolodione (PDTSTPDs) are prepared to investigate the effects of the polymer molecular weight and the alkyl chain length of the thienopyrrole‐4,6‐dione (TPD) unit on the photovoltaic performance. High‐molecular‐weight PDTSTPD leads to a higher hole mobility, lower device series resistance, a larger fill factor, and a higher photocurrent in PDTSTPD:[6,6]‐phenyl C71 butyric acid methyl ester (PC71BM) bulk‐heterojunction solar cells. Different side‐chain lengths show a significant impact on the interchain packing between polymers and affect the blend film morphology due to different solubilities. A high power conversion efficiency of 7.5% is achieved for a solar cell with a 1.0 cm2 active area, along with a maximum external quantum efficiency (EQE) of 63% in the red region.

The electronic states of partially hydrogenated graphene (HG) structures are studied by the density functional theory calculations. Several types of HG configurations, including randomly removing of H pair, randomly removing individual H atoms, and ordered H pairs removal, are investigated. We find that the configurations with randomly removing H pairs are most energetically favorable. More interestingly, the band gap for such configurations decrease with H concentration and approaches zero around 67% H coverage. The ability to continuously tune the band gap of hydrogenated graphene from 0 to 4.66 eV by different H coverage provides a new pathway for engineering the electronic structure of graphene materials and enhances their applications in electronics and photonics.