首页期刊导航|Computational Materials Science
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Computational Materials Science
Elsevier Science Publishers B.V.
Computational Materials Science

Elsevier Science Publishers B.V.

0927-0256

Computational Materials Science/Journal Computational Materials ScienceISTPSCIEI
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    Optical calculation of transparency of Ag film cathode in top-emitting OLED application

    Chen, Guo-RuiDuan, JianLiu, ShuaiYue, Gui-Wen...
    5页
    查看更多>>摘要:Here attempted is the Ag thin metal film electrode replacing ITO used as transparent electrode. We mainly reveal the mechanism through theoretical simulations and means are provided to make the metal type and thickness selection. The calculation method of metal's dielectric function is introduced based on the origin of metal's dielectric properties. Also, the optical simulation approaches are provided by transfer matrix method for optical films, such as for computing transmittance, reflectance, absorption. On the basis of simulated results, considering the compromising situations including good conductivity, we find that 20 nm Ag is a good selection for semitransparent metal electrode in real OLEDs fabrications.

    Forward to the rising stars virtual special issue of computational materials science

    Sinnott, Susan B.
    1页

    First-principles study of electronic and optical properties of defective sawtooth penta-graphene nanoribbons

    Nguyen Thanh TienPham Thi Bich ThaoLe Vo Phuong ThuanDao Hoang Chuong...
    7页
    查看更多>>摘要:We present first-principles calculations of the structural, electronic, transport, and optical properties of defective sawtooth penta-graphene nanoribbons (D-SSPGNRs), promising candidates as building units of future optoelectronic devices. The calculated results of the binding energy and phonon band structure show that the single- and double-vacancy SSPGNR structures with four various chain widths may stabilize with different topologies in the vacancies. Electronic structure calculations denote that the semiconducting D-SSPGNRs appear confined electronic states in the band gap. The electronic transmission spectrum through the D-SSPGNRs is attenuated. Optical properties are investigated by calculating complex dielectric function and optical absorption coefficient with different polarization directions. The imaginary parts of the dielectric function and the absorption coefficient of D-SSPGNR structures expose the new peaks and redshift. Optical polarization occurs in all structures and occurs strongly with the SSPGNRs which are vacated at the sp(3)-hybrid carbon atom. These diverse optoelectronic properties indicate a great possibility for applying D-SSPGNR materials in the future optoelectronics field.