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Solution-processable methylammonium lead trihalide perovskites exhibit remarkable highabsorption and low-loss properties for solar energy conversion. Calculation from density functional theory indicates the presence of non-equivalent halogen atoms in the unit cell because of the specific orientation of the organic cation. Considering the (100) orientation as an example, I1, one of the halogen atoms, differs from the other iodine atoms (I2 and I3) in terms of its interaction with the organic cation. The valance-band-maximum (VBM) and conduction-band-minimum (CBM) states are derived mainly from 5p orbital of I1 atom and 6p orbital of Pb atom, respectively. The spatially separated charge densities of the electrons and holes justify the low recombination rate of the pure iodide perovskite. Chlorine substitution further strengthens the unique position of the I1 atom, leading to more localized charge density around the I1 atom and less charge density around the other atoms at the VBM state. The less overlap of charge densities between the VBM and CBM states explains the relatively lower carrier recombination rate of the iodine-chlorine mixed perovskite. Chlorine substitution significantly reduces the effective mass at a direction perpendicular to the Pb- Cl bond and organic axis, enhancing the carrier transport property of the mixed perovskite in this direction. [ABSTRACT FROM AUTHOR]

The change in doping density in P3HT:PCBM based polymer solar cells (PSCs) with different processing solvents and with/without post-fabrication thermal treatment is investigated with capacitance-voltage measurement and optical microscopic imaging. The results suggest that both slow drying and thermal treatment facilitate the phase-separation and crystallinity of P3HT and PCBM, leading to low defect density and thus low p-type doping. Direct links between the doping density and the performance of the PSCs, specifically the short-circuit current (Jsc) and open-circuit voltage (Voc), are observed. The results show that doping density is one of the decisive factors affecting the photocurrent of the PSCs. Lower doping density leads to a wider depletion region, which is beneficial for carrier collection. The agreement between the calculation and the experiment suggests that the Voc increases monotonically with increasing doping densities in the PSCs. These rules consistently explain our results on the change of Jsc and Voc after thermal annealing in the PSCs with different processing solvents. [ABSTRACT FROM AUTHOR]

A series of uniform polymer/amorphous silicon hybrid structures have been fabricated by means of solution-casting for polymer and radio frequency excited plasma enhanced chemical vapour deposition for amorphous silicon (a-Si:H). Poly(3,4-ethylene dioxythiophene):poly(styrene sulfonate) (PEDOT:PSS) functioned as a photoactive donor, while the silicon layer acted as an acceptor. It is found that matching the hole mobility of the polymer to the electron mobility of amorphous silicon is critical to improve the photovoltaic performance from hybrid cells. A three-layer p-i-n structure of ITO/PEDOT:PSS(200 nm)/i-Si(450 nm)/n-Si(200 nm)/Al with a power conversion efficiency of 4.78% under a standard test condition was achieved. [ABSTRACT FROM AUTHOR]

We have investigated driving force effects on the ordering of polymer, which is a key factor of self-assembly of soft materials. By turning the substrate up-side-down, the downward driving force can form in solution film-growth process and affect the self-organization of polymer chains and domains. We introduce Brown's capillarity theory [J. Polym. Sci., Polym. Phys. Ed. 22, 423 (1956)] to describe the film formation. Our results show that the better chain and lamellae packing of polymer make hole transport, carrier balance, and power conversion efficiency of annealed and unannealed devices improve even with thick active-layers as compared to conventional devices. [ABSTRACT FROM AUTHOR]

Bulk heterojunction, non-fullerene PBDB-T:ITIC blend polymer solar cells have been fabricated. The active layers consisting of PBDB-T as a donor and ITIC as an acceptor are optimized using a series of alkylthiol additives (1,3-propanedithiol, 1,4-butanedithiol, and 1,8-octanedithiol). It is found that the donor and acceptor are phase separated with different crystalline domains. The additives effectively re-organize the morphology and extend the molecule ordering in lamellar structure with increased correlation length in ITIC domain, benefiting the generation and dissociation of exciton and reducing charge recombination. A substantial improvement in power conversion efficiency of the devices from 8.13% to 9.44% is observed. This study shows that the application of alkylthiol additives is a simple and effective approach to improve the device performance in solar cells based on polymer/non-fullerene blend system. [ABSTRACT FROM AUTHOR]

The lack of a band gap limits the practical applications of graphene in electronic devices. Using first-principles calculations with a van der Waals correction, we investigated the electronic structure and transport properties of bilayer graphene (BLG) adsorbed by super-halogen clusters and super-alkali clusters. BLG sandwiched between a pair of LiF2 super-halogen and Li3O super-alkali molecules enables the energy band to open a gap of about 0.36 eV and 0.26 eV near the Fermi energy, making the system exhibit semiconducting properties, which are attributable to the strong dipole electric field between the LiF2 super-halogen and Li3O super-alkali molecules. We also found that Li3O and the adjacent layer of graphene provide an energy band at the bottom of the conduction band and that LiF2 and the adjacent layer of graphene provide an energy band at the top of the valence band. The spatial separation of the electrons and holes is highly suitable for obtaining highly efficient photoelectric conversion in photovoltaic cells. We used the density functional theory and the non-equilibrium Green’s function to determine the transport properties of the pristine BLG and the molecule-adsorbing BLG. A negative differential resistance effect occurred and an asymmetrical IV curve was observed under positive and negative bias, which is due to the inherent electric field effect between the graphene layers in the molecule-adsorbed BLG. [ABSTRACT FROM AUTHOR]

Stability and magnetism of MnO3 superhalogen clusters embedded in bilayer graphene are investigated on the basis of first-principles calculations. MnO3-doped bilayer structures exhibit negative formation energies; by comparison, MnO3 embedded in monolayer graphene shows higher negative formation energy. Compared to MnO3-doped monolayer graphene MnO3-doped bilayer structures have higher structural stability due to higher binding energies. The charge from the lower graphene layer by MnO3 clusters then transfers to the upper layer graphene. The significant p-d hybridization between C and O atoms in graphene and Mn atoms leads to the exchange interaction causing the spin polarization of bilayer graphene. The MnO3 doped structures exhibit a half-metal nature with potential applications for spin field effect transistors (spin-FETs). [ABSTRACT FROM AUTHOR]

In this work, a series of poly(p-phenylene benzobisoxazole) (PBO) light emitting devices was fabricated. Doping non-fluorescent copper phthalocyanine into the PBO light emitting layer caused a substantial enhancement in electroluminescence from the PBO matrix. Current-voltage characteristics revealed hole-trapping at low doping levels, and hole-transportation at high doping concentrations. The performance of the device improved substantially, reaching a brightness of 3.4×104 cd/m² and current efficiency of 10.9 cd/A or more. This offers a practical approach to develop a single-layered device structure by simply tuning the trap densities. [ABSTRACT FROM AUTHOR]