The rapid development of two-dimensional(2D)materials offers new opportunities for 2D ultra-thin excitonic solar cells(XSCs).The construction of van der Waals heterostructure(vdWH)is a recognised and effective method ...The rapid development of two-dimensional(2D)materials offers new opportunities for 2D ultra-thin excitonic solar cells(XSCs).The construction of van der Waals heterostructure(vdWH)is a recognised and effective method of integrating the properties of single-layer 2D materials,creating particularly superior performance.Here,the prospects of h-BP/h-BAs vdW heterostructures in 2D excitonic solar cells are assessed.We systematically investigate the electronic properties and optical properties of heterogeneous structures by using the density functional theory(DFT)and first-principles calculations.The results indicate that the heterogeneous structure has good optoelectronic properties,such as a suitable direct bandgap and excellent optical absorption properties.The calculation of the phonon spectrum also confirms the well-defined kinetic stability of the heterstructure.We design the heterogeneous structure as a model for solar cells,and calculate its solar cell power conversion efficiency which reaches up to 16.51%and is higher than the highest efficiency reported in organic solar cells(11.7%).Our work illustrates the potential of h-BP/h-BAs heterostructure as a candidate for high-efficiency 2D excitonic solar cells.展开更多
基金Project supported by the National Natural Science Foundation of China(Grant No.62074053)the Natural Science Foundation of Henan Province,China(Grant Nos.202300410237 and 222300420587)+3 种基金the Program for Science&Technology Innovation Talents in Universities of Henan Province,China(Grant No.18HASTIT030)the Henan Overseas Expertise Introduction CenterforDiscipline Innovaremain tion,China(Grant No.CXJD2019005)the High Performance Computing Center of Henan Normal University,Chinathe Aid Program for Science and Technology Innovative Research Team of Zhengzhou Normal University,China.
文摘The rapid development of two-dimensional(2D)materials offers new opportunities for 2D ultra-thin excitonic solar cells(XSCs).The construction of van der Waals heterostructure(vdWH)is a recognised and effective method of integrating the properties of single-layer 2D materials,creating particularly superior performance.Here,the prospects of h-BP/h-BAs vdW heterostructures in 2D excitonic solar cells are assessed.We systematically investigate the electronic properties and optical properties of heterogeneous structures by using the density functional theory(DFT)and first-principles calculations.The results indicate that the heterogeneous structure has good optoelectronic properties,such as a suitable direct bandgap and excellent optical absorption properties.The calculation of the phonon spectrum also confirms the well-defined kinetic stability of the heterstructure.We design the heterogeneous structure as a model for solar cells,and calculate its solar cell power conversion efficiency which reaches up to 16.51%and is higher than the highest efficiency reported in organic solar cells(11.7%).Our work illustrates the potential of h-BP/h-BAs heterostructure as a candidate for high-efficiency 2D excitonic solar cells.
