相关论文: First-principles materials design of high-performi…
Halide perovskites have outstanding photovoltaic properties which have been optimized through interfacial engineering. However, as these materials approach the limits imposed by the physics of semiconductor junctions, it is urgent to…
Optimal materials to induce bulk photovoltaic effects should lack inversion symmetry and have an optical gap matching the energies of visible radiation. Ferroelectric perovskite oxides such as BaTiO$_3$ and PbTiO$_3$ exhibit substantial…
Solid solutions of perovskite oxides (KNbO3)1-x+(La2NiMnO6)x (x=0, 0.1, 0.2 and 0.3) with a variation of band gap (1.33-3.6 eV) have been introduced as a promising photovoltaic absorber. The structural characterization of the prepared…
Multiferroic materials, characterized by the coexistence of ferroelectricity and ferromagnetism, may unveil band structures suggestive of complex phenomena and new functionalities. In this Letter, we analyze the band structure of EuO in its…
Ferroelectric photovoltaic materials are an alternative to semiconductor-based photovoltaics and offer the advantage of above bandgap photovoltage generation. However, there are few known compounds, and photovoltaic efficiencies remain low.…
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…
We calculate the bulk photovoltaic response of the ferroelectrics BaTiO$_3$ and PbTiO$_3$ from first principles by applying "shift current" theory to the electronic structure from density functional theory. The first principles results for…
Bismuth ferrite, BiFeO3, is a multiferroic solid that is attracting increasing attention as a potential photocatalytic material, because the ferroelectric polarisation enhances the separation of photogenerated carriers. With the motivation…
BiFeO$_{3}$ is multiferroic material with space group Pbnm exhibits coupling of both magnetic and electric orders under strain force. To analyze band gap Tauc plot extrapolation method is used $\&$ remarkably smaller than some reported…
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 rapid growth of the solar energy industry has produced a strong demand for high performance, efficient photoelectric materials. Many ferroelectrics, composed of earth-abundant elements, are useful for solar cell applications due to…
Nitride perovskites are an emerging class of materials predicted to exhibit diverse functional properties, yet remain underexplored due to synthesis challenges of oxygen-free nitrides. Recently, LaMoN$_3$ has been reported as an oxygen-free…
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…
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…
Magnetoelectric multiferroic composite of two types of multiferroic (Type I and II) consisting BiFeO3 and TbMnO3 is studied for enhanced magnetic and transport properties. A narrower band gap is estimated from the UV-visible absorption…
BiVO3F is a promising material used in solar energy conversion systems. Here, we first report the calculated structural, electronic, and surface reaction properties using PBE and hybrid density functionals. We found it is a direct band gap…
The performance of perovskite solar cells recently exceeded 15% solar-to-electricity conversion efficiency for small-area devices. The fundamental properties of the active absorber layers, hybrid organic-inorganic perovskites formed from…
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,…
We have investigated the electronic, vibrational, optical, thermal and piezoelectric properties of LiNbO$_3$, LiTaO$_3$ and Li$_2$NbTaO$_6$ using the first-principles calculation based on the density functional theory. It also shows…
The bulk photovoltaic effect (BPVE) is a phenomenon which creates a net electrical current from sunlight in a polar noncentrosymmetric material possessing a moderate band gap. This effect is being explored as an alternative to traditional…