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Laboratory of Quantum Functional Materials Design and Application, School of Physics and Electronic Engineering, Jiangsu Normal University, Xuzhou 221116, China.

Two-dimensional materials with a combination of a moderate bandgap, highly anisotropic carrier mobility, and a planar structure are highly desirable for nanoelectronic devices. This study predicts a planar BeP monolayer with hexagonal symmetry that meets the aforementioned desirable criteria using the CALYPSO method and first-principles calculations. Calculations of electronic properties demonstrate that the hexagonal BeP monolayer is an intrinsic semiconductor with a direct band gap of approximately 0.

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