Two-Dimensional Multifunctional Metal–Organic Framework with Intrinsic Bipolar Magnetic Semiconductivity and Negative Poisson’s Ratio AITranslate

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DOI：https://doi.org/10.1021/acsaelm.2c00366

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Two-dimensional (2D) materials with simultaneous magnetic semiconducting properties and negative Poisson’s ratio are crucial for fabricating multifunctional electronic devices but remain limited. Herein, on the basis of first-principles calculations, we design the 2D metal–organic framework Cr(DCNQI)2 (DCNQI = N,N′-dicyanoquinonediimine) as a notable candidate with good dynamic, thermal, and mechanical stabilities. Interestingly, 2D Cr(DCNQI)2 harbors an unusual in-plane negative Poisson’s ratio with a maximum absolute value of 0.85, which is fairly large and scarce in reported auxetic materials. Due to the strong d–p direct exchange magnetic interaction between Cr cations and DCNQI anions, 2D Cr(DCNQI)2 exhibits intrinsic ferrimagnetism with a relatively high Curie temperature of 217 K. Also, it possesses significant out-of-plane magnetic anisotropy (0.60 meV/Cr). In addition, 2D Cr(DCNQI)2 behaves as an intrinsic bipolar magnetic semiconductor with a moderate direct band gap of 0.95 eV and small carrier effective masses. Electrical doping induces the transformation of 2D Cr(DCNQI)2 into a half-metal with controllable spin polarization.