Optical Absorption of Armchair MoS2 Nanoribbons: Enhanced Correlation Effects in the Reduced Dimension,The Journal of Physical Chemistry C

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Optical Absorption of Armchair MoS2 Nanoribbons: Enhanced Correlation Effects in the Reduced Dimension
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2015-06-04 00:00:00 , DOI: 10.1021/acs.jpcc.5b02232
Jongmin Kim ₁ , Won Seok Yun ₁ , J. D. Lee ₁

Affiliation

We carry out first-principles calculations of the quasi-particle band structure and optical absorption spectra of H-passivated armchair MoS₂ nanoribbons (AMoS₂NRs) by employing the approach combining the Green’s function perturbation theory (GW) and the Bethe-Salpeter equation (BSE), i.e., GW+BSE. Optical absorption spectra of AMoS₂NRs show the exciton multibands (their binding energies are close to or less than 1 eV) which are much stronger than a single layer of MoS₂. However, they are absent in the spectra by the approach of GW and the random phase approximation (RPA), i.e., GW+RPA. This signifies that the excitonic correlation effects are strongly enhanced in the reduced dimensional structure of MoS₂. We also calculate the exciton wave functions for the few lowest energy excitons, which are found to have non-Frenkel character.

中文翻译：

扶手椅MoS ₂纳米带的光吸收：在减小的尺寸中增强的相关效应

我们采用格林函数摄动理论（GW）和Bethe-Salpeter方程相结合的方法，对H钝化的扶手椅MoS ₂纳米带（AMoS ₂ NRs）的准粒子能带结构和光吸收光谱进行了第一性原理计算。（BSE），即GW + BSE。AMoS ₂ NRs的光吸收光谱显示出比单层MoS ₂强得多的激子多带（它们的结合能接近或小于1 eV）。但是，通过GW和随机相位近似（RPA）的方法，即GW，它们在光谱中不存在+ RPA。这表明，在减小的MoS _2的尺寸结构中，激子相关效应得到了显着增强。我们还计算了一些最低能量的激子的激子波函数，这些激子具有非弗伦克特性。

更新日期：2015-06-04

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