【摘要】 三维铁电体材料以其众多优良的性质在许多电子行业内起着无可替代的作用，如制作铁电存储器、高能电容器等等。但随着纳米技术的日趋成熟，磁电材料逐渐受到悬空键和量子隧穿效应等负面因素的影响。因而，二维铁电材料逐渐进入科研人员的视野，它有望克服上述难题。本文利用第一性原理密度泛函理论模拟，关注了一种典型的层状金属硫磷酸盐——CuCrP₂S₆晶体，揭示了自发极化的原理，同时探究了能带、态密度和光学等物理性质。结果显示其是一种能保持铁电极化状态的二维半导体材料。更多还原

【Abstract】 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.更多还原