Unoccupied electronic states in an organic semiconductor probed with x-ray spectroscopy and first-principles calculations.

Unoccupied electronic states in an organic semiconductor probed with x-ray spectroscopy and first-principles calculations.
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通过 X 射线光谱和第一原理计算探测有机半导体中的未占据电子态。

DOI:
10.1063/1.2993163
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发表时间:
2008
期刊:
The Journal of chemical physics
影响因子:
--
通讯作者:
V. Aristov
V. Aristov
中科院分区:
--
文献类型:
--
作者:
O. Molodtsova;M. Knupfer;V. Maslyuk;D. Vyalikh;V. Zhilin;Y. Ossipyan;T. Bredow;I. Mertig;V. Aristov

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High-quality films of copper phthalocyanine (CuPc) prepared in situ were used as a model to characterize unoccupied states of organic molecular semiconductors. We demonstrate that a combination of high-resolution near-edge x-ray absorption together with first-principles calculations constitutes a reliable tool for the detection and identification of particular molecular orbitals.
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