Computational Materials Science ( IF 3.1 ) Pub Date : 2021-08-27 , DOI: 10.1016/j.commatsci.2021.110819 Xunkai Duan 1 , Siyu Tang 1 , Zhi Huang 1
Two dimensional (2D) ferroelectric heterostructures with tunable electronic properties show many novel physical properties, which have gradually aroused great interest. Herein, based on first-principle calculations, we present a comprehensive research on the electronic properties of InSe/In2Se3 ferroelectric van der Waals heterostructures with and without strains. We have obtained the most stable stack configuration of the heterostructure. Under a certain strain, the pure electric field can control the change of semiconductor types and the transition between direct and indirect band gap. In addition, we found that the built-in electric field served by ferroelectric polarization makes the InSe/In2Se3 heterostructure have higher light absorption than monolayer InSe and In2Se3. Our results show that InSe/In2Se3 heterostructure may have great potential applications in electronic and optoelectronic devices or other fields.
中文翻译:
通过铁电极化和应变调节二维 InSe/In2Se3 异质结构的电子特性
具有可调电子特性的二维(2D)铁电异质结构显示出许多新颖的物理特性,逐渐引起了人们的极大兴趣。在此,基于第一性原理计算,我们对有应变和无应变的 InSe/In 2 Se 3铁电范德华异质结构的电子特性进行了综合研究。我们已经获得了最稳定的异质结构堆叠配置。在一定应变下,纯电场可以控制半导体类型的变化以及直接和间接带隙之间的跃迁。此外,我们发现铁电极化所提供的内置电场使 InSe/In 2 Se 3异质结构比单层InSe和In 2 Se 3具有更高的光吸收。我们的研究结果表明,InSe/In 2 Se 3异质结构在电子和光电器件或其他领域可能具有巨大的应用潜力。