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Band-Edge Mixture Engineered Giant and Switchable Shift Current Generation
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DOI：10.1021/acs.nanolett.4c03520.png)
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Two-dimensional materials have enormous development prospects in the bulk photovoltaic effect (BPVE). The enhancement and manipulation of the BPVE are some of the key roles of its various applications. Through a simplified Hamiltonian model, this work shows that a substantial band mixture between occupied and unoccupied states could produce a large optical absorption rate with trivial topological features, resulting in a significantly enhanced shift current generation. Furthermore, this mechanism is illustrated in a realistic C3B/C3N bilayer material based on density functional theory calculation and tight-binding model. As each layer of C3B/C3N is centrosymmetric, the in-plane shift current arises from the interfacial interaction. The electron transfer between the layers gives a controllable band mixture, which offers a giant shift current reaching over similar to 1500 mu A/V-2. In addition, we propose that interlayer sliding could reverse the in-plane shift current. Our work suggests a feasible approach for giant and switchable nonlinear optical processes.
Keyword:
bulk photovoltaic effect
band-edge mixture
interlayer sliding
tight-binding model
first-principlescalculations
期刊
IF:
9.1
论文数:
2.7W
被引数:
16.5W
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