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arXiv · 1811.04648

Planar penta-transition metal phosphide and arsenide as narrow-bandgap semiconductors from first principle calculations

Jun-Hui Yuan·Biao Zhang·Ya-Qian Song·Jia-Fu Wang·Kan-Hao Xue·Xiang-Shui Miao
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Abstract

Searching for materials with single atom-thin as well as planar structure, like graphene and borophene, is one of the most attractive themes in two dimensional materials. Herein, using density functional theory calculations, we have proposed a series of single layer planar penta-transition metal phosphide and arsenide, i.e. TM$\mathrm{_2}$X$\mathrm{_4}$ (TM= Ni, Pd and Pt; X=P, As). According to the calculated phonon dispersion relation and elastic constants, as well as ab initio molecular dynamics simulation results, monolayers of planar penta-TM$\mathrm{_2}$X$\mathrm{_4}$ are dynamically, mechanically, and thermally stable. In addition, the band structures calculated with the screened HSE06 hybrid functional including spin-orbit coupling show that these monolayers are direct-gap semiconductors with sizeable band gaps ranging from 0.14 eV to 0.69 eV. Besides, the optical properties in these monolayers are further investigated, where strong in-plane optical absorption with wide spectral range has been revealed. Our results indicate that planar penta-TM$\mathrm{_2}$X$\mathrm{_4}$ monolayers are interesting narrow gap semiconductors with excellent optical properties, and may find potential applications in photoelectronics.

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Jun-Hui Yuan, Biao Zhang, Ya-Qian Song, Jia-Fu Wang, Kan-Hao Xue, Xiang-Shui Miao. 2018-11-12. Planar penta-transition metal phosphide and arsenide as narrow-bandgap semiconductors from first principle calculations. https://doi.org/10.1007/s10853-019-03380-4

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