صفحه اصلی | ان آر تی سی | صفحه اصلی<

09392522438  
   EN | FA

DFT study of electronic structure & optical properties

جمعه, 12 بهمن 1397 ساعت 19:47
خواندن 1938 دفعه

 

Two-dimensional (2D) organic–inorganic hybrid halide perovskites (OIHPs) have been considered by researchers in the field of solar cells due to their high-temperature stability.

In this paper, the electronic and optical properties of single-layer (SL) and multilayer (ML) structures of MAPbX3 (X = Cl, Br, I and MA = CH3NH3) have been studied by density functional theory (DFT) in order to predict its photovoltaic capabilities. The results have shown that SL- and ML-MAPbX3 have a direct band gap in the range of 1.76–2.70 eV.

The calculation of dielectric constants has depicted that the static dielectric constants (SDCs) of SL-MAPbX3 are smaller than SDCs of ML-MAPbX3. However, as we expected, the reaction of the structures to in-plane (║) and out-of-plane (┴) polarizations was different; therefore, the SL- and ML-MAPbX3 (X = Cl, Br, I) were optically anisotropic.

In addition, the intensity of the optical absorption spectrum for ML-MAPbX3 structures is approximately three times higher than that of SL-MAPbX3 structures. By increasing the radius of halogens (RCl<RBr<RI), surface area under the absorption curve increases and absorbs more.

Furthermore, our results have shown that the electronic and optical behavior of 2D-MAPbX3 is suitable for photovoltaic applications and makes them useful for OIHP solar cells.

 

Ref: https://www.tandfonline.com/doi/abs/10.1080/15567036.2019.1568645

 

 

 

 

نظرات


تصویر امنیتی تصویر امنیتی جدید

7 روز هفته، 24 ساعته پاسخگوی شما هستیم

social 16social 13social 09 social 05