期刊
ADVANCED THEORY AND SIMULATIONS
卷 5, 期 4, 页码 -出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/adts.202100472
关键词
2D monolayers; band structure; first principles; shift current; alpha-AsP; alpha-NP
资金
- National Natural Science Foundation of China [11974091, 21673025, 51973046]
- State Key Laboratory of Supramolecular Structure and Materials (JLU) [SKLSSM202022]
This study predicts the giant and anisotropic shift current (SC) in 2D monolayer alpha-AsP and alpha-NP based on first-principle calculations, with multiple peaks across a wide range of frequencies. The dominant SC components are in-plane and reach peak values of -154 mu AV(-2) and 87 mu AV(-2) in the UV region for alpha-AsP and alpha-NP, respectively. The findings recommend new photovoltaic materials with strong SC peaks spread across the electromagnetic spectrum, particularly in the UV region.
The bulk photovoltaic effect shift current (SC), a constant photocurrent generated by irradiating polar homogeneous non-centrosymmetric materials has lately emerged as a possible option for next-generation photovoltaic systems that may potentially overcome the Shockley-Queisser limits. The current work predicts gigantic and anisotropic SC with multiple peaks across a wide range of frequencies in pristine 2D monolayer alpha-AsP and alpha-NP based on first-principle calculations. The dominant SC tensors components hosted by 2D monolayer alpha-AsP and alpha-NP are the in-plane, and reaches peaks of -154 mu AV(-2), and 87 mu AV(-2), respectively, in the UV region. The SC magnitudes of the alpha-AsP are not significantly affected by the spin-orbital coupling, while in alpha-NP, no such effect occurs. This study recommends new photovoltaic materials with strong SC peaks spread across the electromagnetic spectrum, largely within the UV region.
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