Designing a Novel Monolayer β-CSe for High Performance Photovoltaic Device: An Isoelectronic Counterpart of Blue Phosphorene
AbstractUsing the first-principles method, an unmanufactured structure of blue-phosphorus-like monolayer CSe (β-CSe) was predicted to be stable. Slightly anisotropic mechanical characteristics in β-CSe sheet were discovered: it can endure an ultimate stress of 5.6 N/m at 0.1 along an armchair direction, and 5.9 N/m at 0.14 along a zigzag direction. A strain-sensitive transport direction was found in β-CSe, since β-CSe, as an isoelectronic counterpart of blue phosphorene (β-P), also possesses a wide indirect bandgap that is sensitive to the in-plane strain, and its carrier effective mass is strain-dependent. Its indirect bandgap character is robust, except that armchair-dominant strain can drive the indirect-direct transition. We designed a heterojunction by the β-CSe sheet covering α-CSe sheet. The band alignment of the α-CSe/β-CSe interface is a type-II van der Waals p-n heterojunction. An appreciable built-in electric field across the interface, which is caused by the charges transfering from β-CSe slab to α-CSe, renders energy bands bending, and it makes photo-generated carriers spatially well-separated. Accordingly, as a metal-free photocatalyst, α-CSe/β-CSe heterojunction was endued an enhanced solar-driven redox ability for photocatalytic water splitting via lessening the electron-hole-pair recombination. This study provides a fundamental insight regarding the designing of the novel structural phase for high-performance light-emitting devices, and it bodes well for application in photocatalysis. View Full-Text
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Zhang, Q.; Feng, Y.; Chen, X.; Zhang, W.; Wu, L.; Wang, Y. Designing a Novel Monolayer β-CSe for High Performance Photovoltaic Device: An Isoelectronic Counterpart of Blue Phosphorene. Nanomaterials 2019, 9, 598.
Zhang Q, Feng Y, Chen X, Zhang W, Wu L, Wang Y. Designing a Novel Monolayer β-CSe for High Performance Photovoltaic Device: An Isoelectronic Counterpart of Blue Phosphorene. Nanomaterials. 2019; 9(4):598.Chicago/Turabian Style
Zhang, Qiang; Feng, Yajuan; Chen, Xuanyu; Zhang, Weiwei; Wu, Lu; Wang, Yuexia. 2019. "Designing a Novel Monolayer β-CSe for High Performance Photovoltaic Device: An Isoelectronic Counterpart of Blue Phosphorene." Nanomaterials 9, no. 4: 598.
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