Three-dimensional ferroelectric materials play an irreplaceable role in many electronic industries because of their many excellent properties, such as making ferroelectric memory, high-energy capacitors and so on. However, with the maturity of nanotechnology, magnetoelectric materials are gradually affected by the negative factors such as suspended bonds and quantum tunneling effect. Therefore, two-dimensional ferroelectric materials are gradually coming into researchers' field of vision, it is expected to overcome the above problems. In this paper, a typical layered metallic thiophosphate, CuCrP2S6 crystal, has been studied by first-principles density functional theory simulation. The principle of spontaneous polarization is revealed and the physical properties such as energy band, density of states and optical properties are explored. The results show that it is a two-dimensional semiconductor material which can maintain ferroelectric polarization state.
Key words
Density functional theory /
First principles /
CuCrP2S6 /
2D materials /
ferroelectricity
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References
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