Park, Jaehong Yeu, In Won Han, Gyuseung Hwang, Cheol Seong Choi, Jung-Hae 2024-01-19T19:02:04Z 2024-01-19T19:02:04Z 2021-09-04 2019-10-17 2045-2322 https://pubs.kist.re.kr/handle/201004/119439 We theoretically investigate the mechanism of ferroelectric switching via interlayer shear in 3R MoS2 using first principles and lattice dynamics calculations. First principle calculations show the prominent anharmonic coupling of the infrared inactive interlayer shear and the infrared active phonons. The nonlinear coupling terms generates an effective anharmonic force which drives the interlayer shear mode and lowers the ferroelectric switching barrier depending on the amplitude and polarization of infrared mode. Lattice dynamics simulations show that the interlayer shear mode can be coherently excited to the switching threshold by a train of infrared pulses polarized along the zigzag axis of MoS2. The results of this study indicate the possibility of ultrafast ferroelectricity in stacked two-dimensional materials from the control of stacking sequence. English NATURE PUBLISHING GROUP TOTAL-ENERGY CALCULATIONS MULTILAYER POLARIZATION INPLANE Ferroelectric switching in bilayer 3R MoS(2 )via interlayer shear mode driven by nonlinear phononics Article 10.1038/s41598-019-50293-y 1 SCIENTIFIC REPORTS, v.9 SCIENTIFIC REPORTS 9 scie scopus 000490702300005 2-s2.0-85073559288 Multidisciplinary Sciences Science & Technology - Other Topics Article TOTAL-ENERGY CALCULATIONS MULTILAYER POLARIZATION INPLANE