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

Modeling perovskites as solar cell absorbers has become popular due to the breakthrough of methylammonium lead iodide (CH3NH3PbI3). In this study, we modeled a tetramethylammonium lead iodide (CH3)4NPbI3 structure. We further confirmed the stability of the structure by determining the phonon dispersion using density functional perturbation theory. We calculated the spin-orbit and non-spin-orbit coupling-based electronic structure using the Perdew-Burke-Ernzerhof exchange-correlation functional within the generalized gradient approximation of the density functional theory and the self-consistent GW quasiparticle methods. Similarly, the absorption spectra were calculated from the real and imaginary parts of the dielectric tensor obtained from solving the Bethe-Salpeter equation using the GW quasiparticle database. The solar cell absorber spectroscopic limited maximum efficiency was calculated at 293.15 K. The self-consistent GW method without spin-orbit coupling reported bandgaps of 2.63 eV and 2.89 eV for GW0 and GW methods, respectively, in agreement with experimental reports. The phonon dispersion showed positive phonon modes across the high symmetry point, which attest to its thermodynamic stability. The absorption coefficient on the order of 105 was reported along the ultraviolet region. The standard limited maximum efficiency between 7% and 12% was recorded at 293.15 K between 0.01 and 100 µm absorber thicknesses. The thermodynamic stability, high absorption coefficient, and low transmittance indicated exciting prospects for a non-transparent (CH3)4NPbI3 solar cell absorber.

Infrared absorption of MgO at high pressures and temperatures: a molecular dynamic study.

We calculate by molecular dynamics the optical functions of MgO in the far infrared region 100-1000 cm(-1), for pressures up to 40 GPa and temperatures up to 4000 K. An ab initio parametrized many-body force field is used to generate the trajectories. Infrared spectra are obtained from the time correlation of the polarization, and from Kramers-Kronig relations. The calculated spectra agree well with experimental data at ambient pressure. We find that the infrared absorption of MgO at CO(2) laser frequencies increases substantially with both pressure and temperature and we argue that this may explain the underestimation, with respect to theoretical calculations, of the high-pressure melting temperature of MgO determined in CO(2) laser-heated diamond-anvil cell experiments.