IOP Publishing, Journal of Physics: Condensed Matter, 10(27), p. 105401
DOI: 10.1088/0953-8984/27/10/105401
Full text: Download
Out-of-plane relaxation can introduce MoS2 in flexible electronic/optoelectronic devices, while under larger strain it is possible to frustrate the structure of MoS2. On the basis of first-principle calculations, the ideal tensile stress strain relations and failure mechanism of single-layer MoS2 structure under large strain is investigated. The instability of phonon modes near the K point results in the decrease of tensile stress under large strain. The relative out-of-plane movement of Mo atoms is found to contribute to the mechanism of the soft phonon mode.