相关论文: Protective Coating Interfaces for perovskite Solar…

In the previous decade, there has been a significant advancement in the performance of perovskite solar cells (PSCs), characterized by a notable increase in efficiency from 3.8% to 25%. Nonetheless, PSCs face many problems when we…

Selecting suitable charge transport layers and suppressing non-radiative recombination at interfaces to the absorber layer are vital to maximize the efficiency of halide perovskite solar cells. In this work, high-quality perovskite thin…

First-principles density functional calculations are performed within the local density approximation to study the electronic properties of SrZrO$_3$, an insulating 4d-perovskite, in its high-temperature cubic phase, above 1400 K, as well…

We explore the interface properties of perovskite heterostructure CsPbBr$_3$/CsPbI$_3$ through first-principles calculations. The structural interface is formed by the bonding of Cs-Br and Cs-I with bond length of $\sim$4.106 and 3.922 \AA.…

The transition to sustainable energy has accelerated research into perovskite solar cells (PSCs) as promising candidates for next-generation photovoltaics. Despite their remarkable efficiencies, the commercialization of PSCs is hindered by…

We report a study on the interface between polar high-k materials and the Si(001)-(2X1) reconstructed surface with LaAlO3 taken as a prototype material. The construction of the interface is based on the prior growth of metal lines followed…

Cu2ZnSnS(e)4 (CZTS(e)) solar cells have attracted much attention due to the elemental abundance and the non-toxicity. However, the record efficiency of 12.6% for Cu2ZnSn(S,Se)4 (CZTSSe) solar cells is much lower than that of Cu(In,Ga)Se2…

Among the n-type metal oxide materials used in the planar perovskite solar cells, zinc oxide (ZnO) is a promising candidate to replace titanium dioxide (TiO2) due to its relatively high electron mobility, high transparency, and versatile…

To be able to increase the efficiency of perovskite solar cells which is one of the most substantial challenges ahead in photovoltaic industry, the structural and optical properties of perovskite CH3NH3PbI3-xBrx for values x=1-3 have been…

Despite the promising optoelectronic properties of methylammonium lead iodide (MAPbI3)-based perovskite solar cells (PSCs), their commercial viability is hindered by interfacial energy misalignment, suboptimal light absorption, and thermal…

Various physical properties (electronic, optical and thermoelectric) of cubic perovskite oxides $SrXO_3\; (X=Sc,\; Ge,\; Si)$ are investigated by using the density functional theory (DFT) within Wien2k code. This code is based on different…

Perovskite solar cells (PSCs) with transparent electrodes can be integrated with existing solar panels in tandem configurations to increase the power conversion efficiency. A critical layer in semi-transparent PSCs is the inorganic buffer…

The material class of hybrid organic-inorganic perovskites has risen rapidly from a virtually unknown material in photovoltaic applications a short 7 years ago into a ~20% efficient thin-film solar cell material. As promising as this class…

In this study, combined DFT, SCAPS-1D, and wxAMPS frameworks are used to investigate the optimized designs of Cs2BiAgI6 double perovskite-based solar cells. The first-principle calculation is employed to investigate the structural…

In this study, we investigate the structural properties, chemical stability, and electronic, optical, and thermoelectric properties of $\mathrm{Sr_2PrSbO_6}$ using first-principles calculations based on Density Functional Theory (DFT). The…

Cesium based halide perovskites, such as CsPbI3 and CsSnI3, have emerged as exceptional candidates for next generation photovoltaic and optoelectronic technologies, but their practical application is limited by temperature dependent phase…

In this work, we propose a method of selecting the most desirable combinations of material for a perovskite solar cell design utilizing the genetic algorithm. Solar cells based on the methylammonium lead halide, CH3NH3PbX3, attract…

This paper presents a multiscale approach to evaluate perovskite solar cell performance which determines material properties at the atomistic scale with first-principles calculations, and applies them in macro-scale device models. This work…

In this work, theoretical investigation of cubic Pm-3m phase RbGeO3 germanate perovskite using plain wave basis, density function theory (DFT) is conducted. DFT modelling calculations, clearly shows that this perovskite exhibits…

The 2D/3D construction of hybrid perovskite interfaces is gaining increasing attention due to their enhanced stability towards degradation without compromising the corresponding solar cell efficiency. Much of it is due to the interfacial…