具有巨铁电性和优异多功能的可控二维鲁棒多铁性GaTeCl单分子膜
Controllable two-dimensional robust multiferroic GaTeCl monolayer with giant ferroelectricity and superior multifunctions
摘要：
通过第一性原理研究，我们认为GaTeCl单层膜是一种优良的二维多铁性材料，具有巨大的力学各向异性和铁弹性。计算的声子谱，分子动力学模拟，和弹性模量确认其稳定性，和我们的分裂能量分析表明，剥离一个GaTeCl单层从GaTeCl散装是可行的。计算得到的面内铁电极化强度达到578 pC/m。铁弹转动和铁电反转跃迁的每分子单位能垒分别为476.2 meV和754.1 meV，是迄今为止二维多铁性材料中最高的，这使得GaTeCl单层膜在室温下具有很强的铁弹性和铁电性.沿极化方向的单轴应力可以使间接带隙向直接带隙过渡。此外，GaTeCl单层膜具有巨大的压电性和光学二次谐波产生，特别是在可见光范围内。这些有趣的机械，电子和光学性能的GaTeCl单层显示了其巨大的潜力，多功能器件和非线性光电应用。
英文摘要：
We propose through first-principles investigation that GaTeCl monolayer is an excellent two-dimensional multiferroics with giant mechanical anisotropy and ferroelasticity. The calculated phonon spectrum, molecular dynamic simulations, and elastic modules confirm its stability, and our cleavage energy analysis shows that exfoliating one GaTeCl monolayer from the GaTeCl bulk is feasible. The calculated in-plane ferroelectric polarization reaches to 578 pC/m. The energy barriers per formula unit of the ferroelastic rotational and ferroelectric reversal transitions are 476.2 meV and 754.1 meV, respectively, which are the greatest in the two-dimensional multiferroics family so far, and makes the GaTeCl monolayer have robust ferroelasticity and ferroelectricity under room temperature. Uniaxial stress along the polarization direction can make the indirect gap transit to direct gap. Furthermore, the GaTeCl monolayer has giant piezoelectricity and optical second harmonic generation, especially for the range of visible light. These interesting mechanical, electronic, and optical properties of the GaTeCl monolayer show its great potential for multi-functional devices and nonlinear optoelectronic applications.
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