Giant Shift Photovoltaic Current in Group V‐V Binary Nanosheets

Abstract

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 𝜶-AsP and 𝜶-NP based on first-principle calculations. The dominant SC tensors components hosted by 2D monolayer 𝜶-AsP and 𝜶-NP are the in-plane, and reaches peaks of −154 μАV −2 , and 87 μАV −2 , respectively, in the UV region. The SC magnitudes of the 𝜶-AsP are not significantly affected by the spin-orbital coupling, while in 𝜶-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.

Theoretical Understanding of Nonlinear Optical Properties in Solids: A Perspective

“…Furthermore, the shift current in single-layer GeS (∼100 μA/V 2 ) exceeds that of conventional ferroelectric materials in the visible spectrum, such as BiFeO 3 (0.05 μA/V 2 ), and BaTiO 3 (5 μA/V 2 ), highlighting the superior shift current effects exhibited by low-dimensional materials. Since then, numerous 2D semiconductor materials with large shift current have been discovered, including α-In 2 Se 3 , CuInP 2 S 6 , 2H-MoS 2 , α-AsP, α-NP, h-BN, and β-GeS . Notably, CuInP 2 S 6 (CIPS) with a capacitor-like structure (Figure b) was the first directly experimentally studied 2D material.…”