Novel ternary halide perovskite AMX3(A/M=Li, Na, K, Rb, Be, Mg, Ca, Sr, Ba, X=Br, Cl, F, I) for optoelectronic applications

Abstract

In this article, we present the first principle calculations on 40 AMX3 perovskite compounds - AMX3 composition, where X = Br, Cl, F or I, and M = an alkali or alkali-earth elements. These compounds are not reported until now either theoretically or experimentally. From the literature reports of ANN, the structures were relaxed for minimum energy, and the optimized lattice constants were used to perform calculations for GGA_PBE. In this work, apart from the novel AMX3 compound's structural and electronic property investigation, we are interested in studying the impact of spin and orbital angular momentum of electrons over these AMX3 materials. So, SOC and TB_mBJ have been included in this work. The results of volume optimization, i.e., bulk modulus, pressure derivative, volume, and total energy, are tabulated. The four cases of study GGA_PBE, GGA_PBE+SOC, GGA_PBE+TB_mBJ, and GGA_PBE+SOC+TB_mBJ are compared for all the 40 compounds. The trends the band gap exhibits are studied for halides, alkalis, and alkali-earth elements. Among the compounds, the band gap of seven of the compounds studied in this work matches approximately with the Schockley-Queisser limit(Eg≈1.34 eV). The compounds presented and discussed in this article can potentially contribute to advancements in solar cell and semiconductor research.

Keywords

• Novel perovskite compounds
• Solar cell materials
• Ternary compounds
• Metal-perovskite halides
• Photovoltaics