Optical properties of organosilicon compounds containing sigma-electron delocalization by quasiparticle self-consistent GW calculations

Stabilizing tetramethylammonium lead iodide perovskite and exploring its electronic and optical absorption for solar cell absorber application

“…Both GW bandgap agrees with the reported experimental optical gap in the range of 2.44 eV-2.79 eV, 13,23 calculated from the Tauc plot and Kubelka-Munk spectra obtained from the experimental ultraviolet-visible reflectance spectra. The 0.1 eV overestimation reported with G 3 W 3 compared with experimental results agrees with previous studies, 58,62,63 since spin-orbit coupling tends to reduce the bandgap. 7,[53][54][55] The GW bandgap with spin-orbit reported bandgaps of 1.49 eV and 1.25 eV for GW and GW 0 , respectively, and a reduction as a result of the effect of spin-orbit coupling, a similar reduction, had been reported by previous studies.…”

“…57 The hybrid functional is very expensive and still underestimates the experimental gap. 58 We employ the self-consistent GW correction of the many-body perturbation theory, which improves the original GW method, 58,[60][61][62] to obtain more accurate bandgaps; the self-consistent GW 0 bandgap reported a bandgap of 2.63 eV, while a bandgap of 2.89 eV was recorded using the selfconsistent GW bandgap as shown in Table S1 (ESI †). Both GW bandgap agrees with the reported experimental optical gap in the range of 2.44 eV-2.79 eV, 13,23 calculated from the Tauc plot and Kubelka-Munk spectra obtained from the experimental ultraviolet-visible reflectance spectra.…”

Study on Local-Structure Symmetrization of K2XF6 Crystals Doped with Mn4+ Ions by First-Principles Calculations

“…Watanabe and Kamimura produced the first non-empirical forecast in the late 1980s [22,23] using a combination of the local density approximation (LDA) and LFT. On the other hand, a number of teams, including Daul et al [24], Wissing et al [25], and Oliveira et al [26,27], have also performed first-principle calculations based on the Density Functional Theory (DFT). However, obtaining the manyelectron wave functions proved unfeasible.…”

Electronic and optical properties of core–shell InAlN nanorods: a comparative study via LDA, LDA-1/2, mBJ, HSE06, G0W0 and BSE methods

“…Nanostructures of similar structural and chemical complexity and their electronic and optical properties including in relation to electronic applications have been successfully studied previously by using both different flavors of GGA to DFT levels of theory, 84 and the G 0 W 0 method. 85 Here, to keep the computational cost moderate in the G 0 W 0 and BSE calculations, we select as prototypes NRs with diameter of 14 Å and with In compositions of 0, 12.5, and 25% within their core.…”