Microscopic Origin of Nonlinear Optical Properties of 2D Materials: A First Principles Study
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Two-dimensional (2D) transition metal dichalcogenides (TMDCs) have provided a unique materials platform with a variety of interesting optoelectronic properties and great potential for device applications. Janus 2D TMDCs represent a new class of 2D materials whose crystalline symmetry and physical properties can be tailored via Janus structure engineering. Here we present our first-principles study of nonlinear optical properties in Janus 2D TMDCs. Electronic structures such as linear and nonlinear optical properties were calculated using first-principles density functional theory and analyzed in combination with group theory. The microscopic origin of these nonlinear optical properties of Janus TMDCs is elaborated by k-point resolved optical absorption, shift current, and shift vector. We found that the absence of horizontal mirror plane in Janus 2D materials enables the out-of-plane second harmonic generation (SHG) and other nonlinear optical phenomena, such as shift photocurrent and circular photocurrent. Janus 2D materials, therefore, offer a unique platform for exploring nonlinear optical phenomena and designing configurable layered nonlinear optical materials.
SubjectJanus 2D Materials
Second Harmonic Generation
Nonlinear Optical Response
Transition Metal Dichalcogenides
Strasser, Alex (2020). Microscopic Origin of Nonlinear Optical Properties of 2D Materials: A First Principles Study. Undergraduate Research Scholars Program. Available electronically from