Related papers: First principles calculations of the Shift Current…
Hybrid halide perovskites exhibit nearly 20% power conversion efficiency, but the origin of their high efficiency is still unknown. Here, we compute the shift current, a dominant mechanism of bulk photovoltaic (PV) effect for ferroelectric…
The connection between noncentrosymmetric materials' structure, electronic structure, and bulk photovoltaic performance remains not well understood. In particular, it is still unclear which photovoltaic (PV) mechanism(s) are relevant for…
The bulk photovoltaic effect exhibited by the non-centrosymmetric system gains research interest due to the observed large open-circuit voltage. The ferroelectric systems exhibiting anomalous photovoltaic effect are mostly crystallized with…
The bulk photovoltaic effect (BPVE) refers to current generation due to illumination by light in a homogeneous bulk material lacking inversion symmetry. In addition to the intensively studied shift current, the ballistic current, which…
Designing materials with controlled photovoltaic response may lead to improved solar cells or photosensors. In this regard, ferroelectric superlattices have emerged as a rich platform to engineer functional properties. In addition,…
The correlation between the shift current mechanism for the bulk photovoltaic effect (BPVE) and the structural and electronic properties of ferroelectric perovskite oxides is not well understood. Here, we study and engineer the shift…
We compute the shift current bulk photovoltaic effect (BPVE) in bulk BaTiO$_3$ and two-dimensional monochalcogenide SnSe considering quasi-particle corrections and exciton effects. We explore changes in shift current peak position and…
The ferroelectric polarization and short-circuit photocurrent in BaTiO3 thin films have been studied for different contact configurations that allow to measure the photoresponse and polarization under the presence of large or negligible…
We calculate the shift current response, which has been identified as the dominant mechanism for the bulk photovoltaic effect, for the polar compounds LiAsS$_\text{2}$, LiAsSe$_\text{2}$, and NaAsSe$_\text{2}$. We find that the magnitudes…
A bulk material without inversion symmetry can generate a direct current under illumination. This interface-free current generation mechanism, referred to as the bulk photovoltaic effect (BPVE), does not rely on $p$-$n$ junctions. Here, we…
The bulk photovoltaic effect (BPE) leads to the generation of a photocurrent from an asymmetric material. Despite drawing much attention due to its ability to generate photovoltages above the band gap ($E_g$), it is considered a weak effect…
Bulk photovoltaic (BPVE) effect in crystals lacking inversion symmetry offers great potential for optoelectronic applications due to its unique properties such as above bandgap photovoltage and switchable photocurrent. Because of their…
We investigate the shift current bulk photovoltaic response of materials close to a band inversion topological phase transition. We find that the bulk photocurrent reverses direction across the band inversion transition, and that its…
An effective Hamiltonian for the ferroelectric transition in $PbTiO_3$ is constructed from first-principles density-functional-theory total-energy and linear-response calculations through the use of a localized, symmetrized basis set of…
We present a method to compute the electrooptic tensor from first principles, explicitly taking into account the electronic, ionic and piezoelectric contributions. It allows us to study the non-linear optic behavior of three ferroelectric…
Two-dimensional ferroelectrics have recently emerged as a promising avenue for next-generation optoelectronic and photovoltaic devices. Due to the intrinsic absence of inversion symmetry, 2D ferroelectrics exhibit bulk photovoltaic effect…
Bulk photovoltaic effect in noncentrosymmetric materials is a fundamental and significant property that holds potential for high-efficiency energy harvesting, such as photoelectric application and photocatalysis. Here, based on first…
The bulk photovoltaic effect (BPVE) -- generation of electric currents by light in noncentrosymmetric materials in the absence of electric fields and gradients -- has been intensively investigated in the end of the last century. The…
We carry out a completely first-principles study of the ferroelectric phase transitions in BaTiO$_3$. Our approach takes advantage of two features of these transitions: the structural changes are small, and only low-energy distortions are…
Shift current and ballistic current have been proposed to explain the bulk photovoltaic effect (BPVE), and there have been experiments designed to separate the two mechanisms. These experiments are based on the assumption that under…