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单层蓝色砷磷构象体的准粒子能量和显著的激子效应。

Quasiparticle energies and significant exciton effects of monolayered blue arsenic phosphorus conformers.

作者信息

Zhao Huiyan, Wang Qian, Jia Baonan, Han Lihong, Chen Wen, Hao Jinbo, Wu Liyuan, Lu Pengfei, Guan Pengfei

机构信息

State Key Laboratory of Information Photonics and Optical Communications, School of Electronic Engineering, Beijing University of Posts and Telecommunications, Beijing 100876, P. R. China.

School of Science, Xi'an University of Architecture and Technology, Xi'an 710055, P. R. China.

出版信息

Phys Chem Chem Phys. 2021 Oct 27;23(41):23808-23817. doi: 10.1039/d1cp02330f.

Abstract

Low-dimensional systems have strong multi-body interactions and fewer geometric constraints due to the screening effect of the Coulomb interaction. We use the single-shot -Bethe Salpeter equation (-BSE) to calculate the electronic and optical properties of six-blue arsenic phosphorus (β-AsP) conformers. The results show significant anisotropic exciton effects of covering visible regions, which apparently changed the light absorption. The maximum exciton binding energy is up to 0.99 eV, which is more extensive than the black phosphorus monolayer (0.9 eV). We predict that the different orbital contributions to valence bands may cause the anisotropic exciton effect difference. Our results indicate that β-AsP monolayers with the large binding energies of exciton hold a great promise for applications in optoelectronic devices.

摘要

由于库仑相互作用的屏蔽效应,低维系统具有很强的多体相互作用且几何约束较少。我们使用单次贝叶斯 - 薛定谔方程(-BSE)来计算六种蓝砷磷(β-AsP)构象异构体的电子和光学性质。结果表明,覆盖可见光区域存在显著的各向异性激子效应,这明显改变了光吸收。最大激子结合能高达0.99 eV,比黑磷单层(0.9 eV)更广泛。我们预测,价带的不同轨道贡献可能导致各向异性激子效应的差异。我们的结果表明,具有大激子结合能的β-AsP单层在光电器件应用中具有很大的潜力。

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