Excitons in \ce{Mg(OH)2} and \ce{Ca(OH)2} from \textit{ab initio} calculations

TL;DR

This study uses advanced extit{ab initio} methods to predict multiple excitonic states in Mg(OH)2 and Ca(OH)2, revealing strong electron-hole interactions with potential optoelectronic applications.

Contribution

It reports the first theoretical prediction of diverse excitonic states in Mg(OH)2 and Ca(OH)2 using GW-BSE calculations, not previously documented.

Findings

Strong excitonic peaks with large binding energies in dielectric spectra

Localized electron-hole pairs involving oxygen 2p and metal s states

Implications for optoelectronic device applications

Abstract

By using \textit{ab initio} calculations with the HSE06 hybrid functional and GW approximation combined with numerical solution of the Bethe Salpeter equation (GW-BSE) we predict the existence of diverse number of excitonic states in multifunctional hydroxides \ce{\textit{X}(OH)2} (\textit{X}= Mg and Ca) that were not previously reported experimentally or theoretically. Imaginary part of the dielectric function and reflectivity spectra show very strong peaks corresponding to the electron-hole pair states of large binding energy. The origin of the excitons is attributed to strong localization of the hole and electron associated to oxygen $2p_x, 2p_y$ occupied states as well as to oxygen and earth metal $s$ empty states, respectively. The results have important implications for different applications of the materials in optoelectronic devices.