کنفرانس بین المللی میکروالکترونیک ایران

صفحه اصلی / پنجمین کنفرانس بین المللی میکروالکترونیک ایران

First Principles Study of Optical and Electrical Properties for Mixed-halide 2D BA2PbBr4-xClx (x=0, 2, and 4) as an Active Layer of Perovskite Light Emitting Diode

نویسندگان :

ُSamad Shokouhi¹ Seyedeh Bita Saadatmand² Vahid Ahmadi³

1- دانشگاه تربیت مدرس 2- دانشگاه تربیت مدرس 3- دانشگاه تربیت مدرس

کلمات کلیدی :

Density functional theory،2d-perovskite،Band structure،Thermodynamical stability،Light emitting diode

چکیده :

Two-dimensional Ruddlesden Popper (2D-RP) halide perovskites are extensively used in optoelectronic applications. This study proposes mixed-halide two-dimensional (2D) perovskites BA2PbBr4-xClx (x=0, 2, and 4) as a material in the active layer of perovskite light-emitting diodes (PeLED). The density functional theory (DFT) is used to investigate the optical and electrical properties of BA2PbBr4-xClx which has not been reported yet. The results reveal that as the amount of x increases, the bandgap energy blueshifts, and the value of the refractive index decreases. In addition, we demonstrated the band-edge orbitals by analyzing the partial density of states (PDOS) and observed the effect of halide change on them. In the case of x=2 (mixed halide), the thermodynamic stability is lower compared to the other two states: PEA2PbBr4 (x=0) and PEA2PbCl4 (x=4). All three materials are thermodynamically stable, with direct and large band gaps suitable for blue PeLED applications.