Planar penta-transition metal phosphide and arsenide as narrow-bandgap semiconductors from first principle calculations
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arXiv
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| Format: | Preprint |
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2018
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| _version_ | 1866916394737598464 |
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| author | Yuan, Jun-Hui Zhang, Biao Song, Ya-Qian Wang, Jia-Fu Xue, Kan-Hao Miao, Xiang-Shui |
| author_facet | Yuan, Jun-Hui Zhang, Biao Song, Ya-Qian Wang, Jia-Fu Xue, Kan-Hao Miao, Xiang-Shui |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_1811_04648 |
| institution | arXiv |
| publishDate | 2018 |
| record_format | arxiv |
| spellingShingle | Planar penta-transition metal phosphide and arsenide as narrow-bandgap semiconductors from first principle calculations Yuan, Jun-Hui Zhang, Biao Song, Ya-Qian Wang, Jia-Fu Xue, Kan-Hao Miao, Xiang-Shui Materials Science 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. |
| title | Planar penta-transition metal phosphide and arsenide as narrow-bandgap semiconductors from first principle calculations |
| topic | Materials Science |
| url | https://arxiv.org/abs/1811.04648 |