Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 11, Issue 9, Pages 3501-3506Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.0c00824
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Funding
- National Natural Science Foundation of China [21773004, 11974028]
- National Key Research and Development Program of the Ministry of Science and Technology of China [2016YFE0127300, 2017YFA0205003]
- High Performance Computing Platform of Peking University, China
- China Postdoctoral Science Foundation [2019M650289]
- JSPS Kakenhi [17H03384]
- U.S DOE, Office of Basic Energy Sciences, Division of Material Sciences and Engineering [DE-FG02-96ER45579]
- HPCI project [hp190111]
- Grants-in-Aid for Scientific Research [17H03384] Funding Source: KAKEN
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Going beyond conventional hexagonal sheets, pentagonal 2D structures are of current interest due to their novel properties and broad applications. Herein, for the first time, we study a ternary pentagonal BCN monolayer, penta-BCN, which exhibits intrinsic piezoelectric properties. Based on state-of-the-art theoretical calculations, we find that penta-BCN is stable mechanically, thermally, and dynamically and has a direct band gap of 2.81 eV. Due to its unique atomic configuration with noncentrosymmetric and semiconducting features, penta-BCN displays high spontaneous polarization of 3.17 x 10(-)(10) C/m and a prominent piezoelectricity with d(21) = 0.878 pm/V, d(22) = -0.678 pm/V, and d(16) = 1.72 pm/V, which are larger than those of an h-BN sheet and functionalized pentagraphene. Since B, C, and N are rich in resources, light in mass, and benign to the environment, the intrinsic polarization and piezoelectricity make the penta-BCN monolayer promising for technological applications. This study expands the family of 2D pentagonal structures with new features.
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