First-principles study of a new BP2 two-dimensional material |
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Affiliation: | 1.Henan Key Laboratory of Photoelectric Energy Storage Materials and Applications, School of Physics and Engineering, Henan University of Science and Technology, Luoyang 471023, China;2.State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012, China |
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Abstract: | Two-dimensional materials have a wide range of applications in many aspects due to their unique properties. Here we carry out a detailed structural search and design of the BP2 using the first principles method, and find a new PMM2 sheet. The analysis of the phonon dispersive curves shows that the 2D PMM2 is dynamic stable. The study of molecular dynamics shows that the 2D PMM2 can be stable under high temperature, even at 600 K. Most importantly, when a suitable strain is applied, the structure can exhibit other electronic properties such as direct band gap semiconductor. In addition, the small strain can tune the band gap value of the PMM2 structure to around 1.4 eV, which is very close to the ideal band gap of solar materials. Therefore, the 2D PMM2 may have potential applications in the field of photovoltaic materials. |
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Keywords: | two-dimensional material density functional theory direct band gap strain |
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