Tunable Dipole Moment in Janus Single-Layer MoSSe via Transition-Metal Atom Adsorption

• DOI: 10.1021/acs.jpcc.9b00421
• Publication Date: 2019-03-15T15:48:57Z
• Authors: Shengdan Tao; Bo Xu; Jing Shi; Shuying Zhong; Xueling Lei; Gang Liu; Musheng Wu
• Keywords: Bond dipole moment

Intrinsic dipole moment is an important characteristic of Janus single-layer MoSSe. Tuning the would broaden potential applications MoSSe in field piezoelectricity and molecular sensing. In this study, moments with 3d transition-metal (TM) adatoms (Sc–Ni) are explored by using first-principles calculations. Our results demonstrate that change TM atom adsorption. For adsorption atoms on Se surface, enhanced when compared to case pristine MoSSe, regardless at M site or H site. However, S surface adsorption, weakened even reversed for some atoms. Among all TMs considered, effect Sc largest, while it smallest Ni By means a simplified model, total can be regarded as superposition from ionic Strengthening weakening depend direction Thus, we could utilize tune both magnitude direction.