Probing shift-current responses in noncentrosymmetric materials using quantum algorithms
Accessing the geometric origin of shift current in noncentrosymmetric quantum materials is essential for understanding nonlinear photoresponses governed by band geometry and Berry connections. We present a quantum-algorithmic approach, implemented on a classical simulator of quantum circuits, to compute the shift current in a phase-coherent and gauge-consistent manner. By expressing the geometric ingredients of the bulk photovoltaic effect as observables accessible within a quantum-circuit framework, the method enables the evaluation of the second-order dc photocurrent without explicit gauge fixing. Using the one-dimensional Rice–Mele model as a benchmark, we obtain shift-current spectra in quantitative agreement with classical calculations and exhibiting smooth behavior across the Brillouin zone. These results position quantum algorithms as a promising framework for addressing shift-current responses and, more broadly, nonlinear optical phenomena in quantum materials.
Enabling the bulk photovoltaic effect in centrosymmetric materials through an external electric field
We develop a practical approach to electrically tuning the nonlinear photoresponse of two-dimensional semiconductors by explicitly incorporating a static out-of-plane electric field into the electronic ground state prior to optical excitation, as a gate bias. The method is implemented by dressing a Wannier-interpolated Hamiltonian with the field through its position matrix elements, which allows the gate bias to modify orbital hybridization and band dispersion beyond perturbative treatments. Within the independent-particle approximation, the resulting second-order (shift) conductivity is evaluated for both centrosymmetric and noncentrosymmetric layered systems. Applied to MoS2, the approach captures the emergence of a finite shift current in centrosymmetric bilayers and the tunability of intrinsic responses in polar structures. The shift conductivity rises linearly at small fields and saturates at higher intensities, reflecting the competition between the growing shift vector and the weakening interband coupling as resonant transitions move away from high-symmetry valleys. A Taylor expansion of the field-dressed conductivity connects this behavior to the third-order optical response, revealing a unified picture of field-induced nonlinearities. These results establish field dressing of Wannier Hamiltonians as a practical route to model and predict nonlinear photocurrents in layered materials.
Angular-resolved nonlinear optical response as a probe of Lorentz violation in noncentrosymmetric materials
We propose a methodology to detect weak Lorentz-violating (LV) backgrounds through the nonlinear shift photocurrent in noncentrosymmetric crystals. Using a spinful Rice–Mele model, we show that a LV background induces a momentum-odd correction to the Bloch Hamiltonian that reshapes the phase of the interband dipole matrix elements. As a result, the shift conductivity develops a robust π-periodic modulation as a function of the angle of a perpendicularly applied static electric field, in contrast to a weakly 2π-periodic response of the Lorentz-symmetric case. This change in angular periodicity provides a signature of LV effects which can be directly identified through a photocurrent measurement. For realistic optical intensities, the predicted signal lies in the picoampere range, which can be enhanced in a matrix of weakly interacting chains, allowing sensitivity to LV coupling strengths of the order of ξ∼10−24Cm. These results establish nonlinear optical transport as a viable probe of emergent LV effects in solid-state systems.