صفحه اصلی | ان آر تی سی | صفحه اصلی<

09392522438  
   EN | FA

DFT Study of Mechanical Properties and Stability of Cubic Methylammonium Lead Halide Perovskites (CH3NH3PbX3, X = I, Br, Cl)

جمعه, 12 بهمن 1397 ساعت 19:44
خواندن 162 دفعه

In this study, using the density functional theory, the mechanical properties of methylammonium lead halide perovskites (CH3NH3PbX3, X = I, Br, Cl) were investigated. Young’s modulus, bulk modulus, and shear modulus, Poisson’s ratio, and many other parameters were calculated using the PBEsol and vdW approximations. Also, in this work, utilizing a new accuracy in calculating the elastic constants, the intense conflict between the previous theoretical results and the experimental data were fixed. Moreover, for the first time, through combination of the PBEsol and vdW methods, the effect of the interaction between methylammonium and PbX3 scaffold on the mechanical properties of lead halide perovskites was well cleared. In continuation, using the PBEsol+vdW method, a phase transition appeared for the MAPbBr3 and MAPbCl3 structures, which proved more stability of MAPbBr3 and MAPbCl3 in comparison with MAPbI3. In what follows, by studying these materials under an applied strain beyond the harmonic region, the transition zone to the plastic area in the strain region of 5.5% and smaller was identified, and the small values of the aforementioned applied strains were found to be the reason for the instability of these materials at room temperature and above.

 

Ref: https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.7b07129

 

 

 

 

نظرات


تصویر امنیتی تصویر امنیتی جدید

7 روز هفته، 24 ساعته پاسخگوی شما هستیم

social 16 social 13 social 09 social 07 social 05