文献类型：期刊文献

英文题名：Ferroelectric domain wall in two-dimensional GeS

作者：Yan, Yabin[1,2];Xiang, Mingzhi[2];Wang, Xiaoyuan[1,2];Xu, Tao[3,4];Xuan, Fuzhen[1,2]

机构：[1]East China Univ Sci & Technol, Shanghai Key Lab Intelligent Sensing & Detect Tech, Shanghai 200237, Peoples R China;[2]East China Univ Sci & Technol, Sch Mech & Power Engn, Key Lab Pressure Syst & Safety, Minist Educ, Shanghai 200237, Peoples R China;[3]Chinese Acad Sci, Ningbo Inst Mat Technol & Engn, Ningbo 315201, Peoples R China;[4]Kyoto Univ, Dept Mech Engn & Sci, Nishikyo Ku, Kyoto 6158540, Japan

年份：2022

卷号：132

期号：7

外文期刊名：JOURNAL OF APPLIED PHYSICS

收录：;EI(收录号：20223612697521);WOS:【SCI-EXPANDED(收录号:WOS:000843008200002)】；

基金：Y. Yan acknowledges support of the Natural Science Foundation of Shanghai (Grant No. 19ZR1413200), Program for Professor of Special Appointment (Eastern Scholar) at Shanghai Institutions of Higher Learning. T. Xu acknowledges support of NSFC (Grant No. 12172370). F. Xuan acknowledges support of NSFC (Grant No. 51835003).

语种：英文

外文关键词：Calculations - Electronic properties - Ferroelectric materials - Ferroelectricity - Perovskite - Polarization

摘要：Two-dimensional (2D) ferroelectrics have attracted extensive attention due to their rich variety of exquisite functionalities in novel nanoscale electronic devices. As domain walls (DWs) in ferroelectrics are topological defects separating domains with different orientations of the electric polarization, a detailed understanding of the energetic and atomistic characteristics of 2D ferroelectric DWs is a crucial issue due to its theoretical and technological importance. In the current study, using first-principles calculations, we provided a detailed investigation on the energy, variation of the atomic structure with applied strain, and the electronic properties of 180 degrees and 90 degrees DWs in 2D GeS including the uncharged and charged DWs. All types of DWs in 2D GeS were found to be atomically sharp. In addition, the 90 degrees uncharged DW was more energetically favorable than the 180 degrees DW, which is similar to DWs of perovskites. However, due to the effect of adverse electrostatic energy, the charged DW possessed higher energy than that of the uncharged DW. On the other hand, the polarization distortion of the domain region in all DWs is significantly strengthened by the biaxial strain. In addition, the density of states showed that the charged DW is conductive relative to the uncharged domain wall, because the uncompensated positive or negative charges exist at the charged domain wall. Our results provide necessary theoretical guidance to the future exploration and application of 2D ferroelectric materials. Published under an exclusive license by AIP Publishing.