Appealing perspectives of the structural, electronic, elastic and optical properties of LiRCl(3) (R = Be and Mg) halide perovskites: a DFT study

To enhance the effectiveness of materials, we are motivated to investigate lithium-based halide perovskites LiRCl(3) (where R = Be and Mg) using first-principles techniques based on density functional theory (DFT), implemented in the WIEN2K code. In this study, the research makes use of the WIEN2K simulation code, employing the plane-wave and self-consistent (PWSCF) approach. The cut-off energy, responsible for distinguishing core and valence states, is established at −6.0 Ry. To guarantee well-converged solutions with 2000 K points, parameters of RMT × K(max) = 7.0 are selected, where RMT represents the smallest muffin-tin radius and K(max) denotes the plane wave cut-off. Convergence is determined to be attained when the overall energy of the system remains unchanged during self-consistent calculations, reaching a threshold of 0.001 Ry. We observe structural stability of these materials using the Birch–Murnaghan fit, tolerance factor and formation energy. The tolerance factor for LiMgCl(3) and LiBeCl(3) are 1.03 and 0.857, while the formation energy for LiMgCl(3) and LiBeCl(3) are −7.39 eV and −8.92 eV respectively, confirming these to be stable structurally. We evaluate the electronic properties of the current materials, shedding light on their nature, by using the suggested modified Becke–Johnson potential. It turns out that they are indirect insulators, with calculated band gaps of 4.02 and 4.07 eV for LiMgCl(3) and LiBeCl(3), respectively. For both materials, we also calculate the density of states (DOS), and our findings regarding the band gap energies are consistent with the band structure. It is observed that both materials exhibit transparency to low-energy photons, with absorption and optical conduction occurring in the UV range. These compounds are mechanically stable, according to the elastic investigation, however LiBeCl(3) shows higher resistance to compressive and shear loads as well as resistance to shape change. On the other hand, LiMgCl(3) exhibits weaker resistance to changes in volume. Furthermore, we discovered that none of the compounds are entirely isotropic, and specifically, LiMgCl(3) and LiBeCl(3) are brittle in nature. These materials appear to be potential candidates for use in optoelectronic devices based on our analysis of their optical properties. Our findings may provide comprehensive insight, invoking experimental studies for further investigations.