Abstract

We investigate the evolution of the shift current response in mono-, bi-, and trilayer H-MoS2, as well as in twisted moiré bilayers and trilayers. To describe large moiré supercells we develop a Slater–Koster tight-binding model parametrized from first-principles calculations. The resulting electronic structures and shift-current responses are compared with density functional theory calculations and Wannier-interpolated results to verify the accuracy of the approach. The model accurately reproduces the electronic structure near the band edges and captures the main spectral features of the shift current conductivity. Twisting breaks the crystal symmetry and activates additional conductivity tensor components, enabling tunable in-plane photocurrent components.

Abstract

We investigate the evolution of the shift current response in mono-, bi-, and trilayer H-MoS2, as well as in twisted moiré bilayers and trilayers. To describe large moiré supercells we develop a Slater–Koster tight-binding model parametrized from first-principles calculations. The resulting electronic structures and shift-current responses are compared with density functional theory calculations and Wannier-interpolated results to verify the accuracy of the approach. The model accurately reproduces the electronic structure near the band edges and captures the main spectral features of the shift current conductivity. Twisting breaks the crystal symmetry and activates additional conductivity tensor components, enabling tunable in-plane photocurrent components.

Abstract

We investigate the evolution of the shift current response in mono-, bi-, and trilayer H-MoS2, as well as in twisted moiré bilayers and trilayers. To describe large moiré supercells we develop a Slater–Koster tight-binding model parametrized from first-principles calculations. The resulting electronic structures and shift-current responses are compared with density functional theory calculations and Wannier-interpolated results to verify the accuracy of the approach. The model accurately reproduces the electronic structure near the band edges and captures the main spectral features of the shift current conductivity. Twisting breaks the crystal symmetry and activates additional conductivity tensor components, enabling tunable in-plane photocurrent components.

Abstract

We investigate the evolution of the shift current response in mono-, bi-, and trilayer H-MoS2, as well as in twisted moiré bilayers and trilayers. To describe large moiré supercells we develop a Slater–Koster tight-binding model parametrized from first-principles calculations. The resulting electronic structures and shift-current responses are compared with density functional theory calculations and Wannier-interpolated results to verify the accuracy of the approach. The model accurately reproduces the electronic structure near the band edges and captures the main spectral features of the shift current conductivity. Twisting breaks the crystal symmetry and activates additional conductivity tensor components, enabling tunable in-plane photocurrent components.