相关论文: ZnSnS3 : Structure Prediction, Ferroelectricity, a…

2D van der Waals ferroelectrics, particularly alpha-In2Se3, have emerged as an attractive building block for next-generation information storage technologies due to their moderate band gap and robust ferroelectricity stabilized by dipole…

The Cu2ZnSn(S, Se)4 (CZTSSe) emerging inorganic solar cell is highly promising for accelerating the large-scale and low-cost applications of thin-film photovoltaics. It possesses distinct advantages such as abundant and non-toxic…

The AM2Pn2 (A= Ca, Sr, Ba, Yb, Mg; M= Mn, Zn, Cd, Mg; and Pn=N, P, As, Sb, Bi) family of Zintl phases has been known as thermoelectric materials and has recently gained much attention for highly promising materials for solar absorbers in…

By means of the first-principles density functional theory (DFT), I2-II-IV-VI4 type Cu-based quaternary chalcogenides Cu 2 XSiS 4 (X = Ge, Sn, and Pb) have been thoroughly investigated. We report the study of Ge and Sn substitution in the…

Distinct shortcomings of individual halide perovskites for solar applications, such as restricted range of band gaps, propensity of ABX3 to decompose into AX+BX2, or oxidation of 2ABX3 into A2BX6 have led to the need to consider alloys of…

Halide perovskite semiconductors respond to electric fields in a way that varies across time and length scales. We discuss the microscopic processes that give rise to the macroscopic polarization of these materials, ranging from the optical…

Hydrostatic pressure and oxygen vacancies usually have deleterious effects on ferroelectric materials because both tend to reduce their polarization. In this work we use first-principles calculations to study an important class of…

Zinc tin nitride (ZnSnN2) is attracting growing interest as a non-toxic and earth-abundant photoabsorber for thin-film photovoltaics. Carrier transport in ZnSnN2 and consequently cell performance are strongly affected by point defects with…

Ferroelectric $\pi$-stacked molecular wires for solar cell applications are theoretically designed, in such a way that their energy gaps fall within visible and infrared range of the Sun radiation. Band engineering is tailored by a…

We use a combination of symmetry arguments and first-principles calculations to explore the connection between structural distortions and ferroelectricity in the perovskite family of materials. We explain the role of octahedral rotations in…

We design two new I2-II-IV-VI4 quaternary semiconductors Cu$_2$ZnTiSe$_4$ and Cu$_2$ZnTiS$_4$, and systematically study the crystal and electronic structure by employing first-principles electronic structure calculations. Among the…

One of the critical challenges in enhancing the performance of perovskite solar cells is reducing the density of trap states in the light-absorbing perovskite layer. These trap states lead to increased charge carrier recombination, thus…

In the past few years, the meteoric development of hybrid organic--inorganic perovskite solar cells (PSC) astonished the community. The efficiency has already reached the level needed for commercialization; however, the instability hinders…

We review existing manifestations and prospects for ferroelectricity in electronically and optically active carbon-based materials. The focus point is the proposal for the electronic ferroelectricity in conjugated polymers from the family…

Phase evolution in (Ag1-xLix)NbO3 (ALN) solid solution was investigated by X-ray diffraction technique, dielectric and polarization measurements. It is shown that small substitution of Ag with Li gives rise to an orthorhombic-rhombohedral…

Solar cells based on a light absorbing layer of the organometal halide perovskite CH$_3$NH$_3$PbI$_3$ have recently reached 15% conversion efficiency, though how these materials work remains largely unknown. We analyse the electronic…

Nature-inspired hyperuniform disorder offers a promising route to broadband light trapping in ultrathin perovskite solar cells by avoiding narrowband, illumination-sensitive responses commonly associated with periodic nanophotonic textures.…

Divalent cations mixed lead halide perovskites with enhanced performances, high stabilities, and reduced toxicity are requisite to make persistent progress in perovskite solar cells. However, the mixing strategy is not reported extensively…

Two-dimensional sliding ferroelectrics, with their enhanced efficiencies of charge separation and tunability, constitute promising platforms for next-generation photovoltaic devices. However, recent systems predominantly exhibit dual…

Antiperovskite nitrides are potential candidates for applications harvesting solar light. With a comprehensive state-of-the-art approach combining hybrid density-functional theory, many-body perturbation theory, the Wannier-Mott model,…