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Ferroelectricity and phase transitions in In2Se3 van der Waals material
Nanoscale ( IF 5.8 ) Pub Date : 2020-10-15 , DOI: 10.1039/d0nr04096g Maryam Soleimani 1, 2, 3, 4, 5 , Mahdi Pourfath 1, 2, 3, 4, 5
Nanoscale ( IF 5.8 ) Pub Date : 2020-10-15 , DOI: 10.1039/d0nr04096g Maryam Soleimani 1, 2, 3, 4, 5 , Mahdi Pourfath 1, 2, 3, 4, 5
Affiliation
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van der Waals layered α-In2Se3 has shown out-of-plane ferroelectricity down to the bilayer and monolayer thicknesses at room temperature that can be switched by an applied electric field. This work addresses the missing theoretical framework through a comprehensive study on the layer-dependent electronic structure, ferroelectricity and the inter-layer interaction of α-In2Se3, by using first-principles density functional theory. Furthermore, surface states and their response to the built-in internal depolarizing field were carefully analyzed. Phase transition and Curie temperatures of 1L α-In2Se3 were studied by employing Monte Carlo and ab initio molecular dynamics simulations. The estimated Curie point is above room temperature, making 1L α-In2Se3 a promising candidate for future ultra-thin ferroelectric devices.
中文翻译：
In2Se3 van der Waals材料中的铁电和相变
范德华层叠α-在2硒3已显示出平面外铁电降至室温下的双层和单层厚度，可以通过施加电场来切换。这项工作的地址通过对层依赖性电子结构，铁电和α-In的层间相互作用的综合研究缺少的理论框架2硒3，通过使用第一原理密度泛函理论。此外，仔细分析了表面状态及其对内置内部去极化场的响应。相变与1Lα-在居里温度2硒3通过采用蒙特卡罗并研究从头分子动力学模拟。所估计的居里点高于室温，使1Lα-在2硒3为未来的超薄的铁电器件有希望的候选。
更新日期：2020-11-09
中文翻译：
In2Se3 van der Waals材料中的铁电和相变
范德华层叠α-在2硒3已显示出平面外铁电降至室温下的双层和单层厚度，可以通过施加电场来切换。这项工作的地址通过对层依赖性电子结构，铁电和α-In的层间相互作用的综合研究缺少的理论框架2硒3，通过使用第一原理密度泛函理论。此外，仔细分析了表面状态及其对内置内部去极化场的响应。相变与1Lα-在居里温度2硒3通过采用蒙特卡罗并研究从头分子动力学模拟。所估计的居里点高于室温，使1Lα-在2硒3为未来的超薄的铁电器件有希望的候选。
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