Realization of noble heterobilayers with enhanced optoelectronic properties

Abstract

First-principles calculations were performed to investigate the materials properties such as structural, electronic, optical and vibrational of PdS2/PtS2 and PdSe2/PtSe2 noble heterobilayers. The energetic and dynamic stability of the noble heterobilayers have been confirmed in term of binding energy and phonon vibrations, respectively. The phonon spectra show that the interlayer coupling in the noble heterobilayers is comparatively stronger than that in the transition metal dichalcogenide heterobilayers. The electronic band structure analysis reveals that PdS2/PtS2 and PdSe2/PtSe2 noble heterobilayers are indirect energy gap semiconductor materials. We have observed spin-orbit coupling effect in the electronic band structure of PdS2/PtS2 and PdSe2/PtSe2 noble heterobilayers, which make them prospective materials for nanospintronic devices. The charge carrier separation in PdSe2/PtSe2 noble heterobilayer indicates its application in the photovoltaic and energy harvesting devices. The PdS2/PtS2 and PdSe2/PtSe2 noble heterobilayers exhibit intrinsic type-II band alignment which is required in the photovoltaic and photocatalytic devices. Furthermore, PdS2/PtS2 and PdSe2/PtSe2 noble heterobilayers reveal enhanced optical absorption both in the ultraviolet and visible regions as compared to their respective monolayers.