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arXiv · 2606.15613

Unveiling AlSb as a Promising Zincblende Semiconductor for Visible-Light Shift-Current Generation

César Castillo-Quevedo·Edgar Paredes-Sotelo·Peter L. Rodríguez-Kessler·Gerardo Martínez-Guajardo·Jose Luis Cabellos
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Abstract

We use density functional theory to investigate the shift-current response in zincblende III--V (AlP, AlAs, AlSb, GaP, GaAs, InP, InAs, and InSb) and II--VI (ZnS, ZnSe, ZnTe, CdS, CdSe, and CdTe) semiconductors. Our main goal is to identify which material generates the largest shift-current under illumination and to examine the factors influencing this response. We find that aluminum-containing semiconductors, particularly AlSb, exhibit the highest shift-current responses, while CdSe shows the lowest. We analyze the contributions of specific band-to-band transitions to the shift-current in AlSb by selectively summing valence and conduction bands. Additionally, we calculate delocalization indices to investigate the electron delocalization, which correlates with the shift current. Hydrostatic pressure does not enhance the shift current in these materials. These findings have potential applications in optoelectronics and identify the most promising zincblende semiconductors for efficient shift-current generation under visible-light illumination

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César Castillo-Quevedo, Edgar Paredes-Sotelo, Peter L. Rodríguez-Kessler, Gerardo Martínez-Guajardo, Jose Luis Cabellos. 2026-06-14. Unveiling AlSb as a Promising Zincblende Semiconductor for Visible-Light Shift-Current Generation. https://arxiv.org/abs/2606.15613

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