The theoretical discovery of new and stable 2D penta materials has stimulated the technological advancement due to the anticipated exotic properties of such structure, including the recent α phase and β phase of penta-NiPS based on first-principles calculations. Inspired by the similarity between the theoretically proposed penta-NiPS and the experimentally synthesized (α phase) of penta-PdPSe, we preposed herein the β phase penta-PdPSe as a new member of the penta-2D materials. Comprehensive analysis indicated that the β phase penta-PdPSe is thermodynamically, dynamically, mechanically, and thermally stable, similar to the NiPS analog. It was found that β penta-PdPSe is a wide band gap semiconductor with an indirect band gap of 1.58 eV, significantly lower than 2.15 eV for the α phase. Moreover, the two polymorphs of penta-PdPSe are a soft material with 2D Young's modulus of Ea = 151 Nm−1 and Eb = 123 Nm−1 for the β phase, to be compared with Ea = 155 Nm−1 and Eb = 113 Nm−1 for the α phase. The calculated adsorption coefficient shows that β phase penta-PdPSe is acceptable for electronic and optical nanodevice.
@article{arxiv.2211.06596,
title = {Theoretically proposed another stable polymorph of two-dimensional penta-PdPSe},
author = {Klichchupong Dabsamut and Intuon Chatratin and Thanasee Thanasarnsurapong and Tosapol Maluangnont and Adisak Boonchun},
journal= {arXiv preprint arXiv:2211.06596},
year = {2023}
}
Comments
arXiv admin note: substantial text overlap with arXiv:2210.08267