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Efficient and accurate calculation of band gaps of halide perovskites with the Tran-Blaha modified Becke-Johnson potential
摘要： We report on a reoptimization of the Tran-Blaha modified Becke-Johnson (TB-mBJ) potential dedicated to the prediction of the band gaps of three-dimensional (3D) and layered hybrid organic-inorganic perovskites (HOPs) within pseudopotential-based density functional theory methods. These materials hold promise for future photovoltaic and optoelectronic applications. We begin by determining a set of parameters for 3D HOPs optimized over a large range of materials. Then we consider the case of layered HOPs. We design an empirical relationship that facilitates the prediction of band gaps of layered HOPs with arbitrary interlayer molecular spacers with a computational cost considerably lower than that of more advanced methods like hybrid functionals or GW. Our study also shows that substituting interlayer molecular chains of layered HOPs with Cs atoms is an appealing and cost-effective route to band gap calculations. Finally, we discuss the pitfalls and limitations of TB-mBJ for HOPs, notably its tendency to overestimate the effective masses due to the narrowing of the band dispersions. We expect our results to extend the use of TB-mBJ for other low-dimensional materials.
关键词： Tran-Blaha modified Becke-Johnson potential,halide perovskites,computational methods,band gaps,density functional theory,hybrid organic-inorganic perovskites,pseudopotential
更新于2025-09-19 17:15:36
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Enhancing optical absorption in visible light of ZnO co-doped with europium and promethium by first principles study through modified Becke and Johnson potential scheme
摘要： By using first-principle calculations we studied the electronic, optical and magnetic properties of ZnO co-doped with Eu and Pm. In this calculation, we used Wien2k code based on Full potential linearized augmented plane waves (FP-LAPW) method with the modified Becke-Johnson (mBJ) approximation. This correction gives good band gap compared to experimental band gap. The introduction of Eu and Pm codoping leads to an increase in the band gap. Electrons can transit easily from the valence band to the conduction band, which results in an enhancement of visible light absorption in a wider absorption range. Absorption spectra reach a high value in visible and infrared light regions. With the significance of the obtained results, the studied compounds may potentially find spintronic and optoelectronic applications.
关键词： transmittance,Zinc Oxide,density functional theory,band gap,spintronics,Rare Earth,magnetic properties,absorption,modified Becke-Johnson,photovoltaic
更新于2025-09-10 09:29:36