Structural phase transition barrier of N-doped MoS2 with charge injection

Abstract

The electronic properties of transition metal dichalcogenides make them ideal two-dimensional materials for application in electronic devices. Interestingly, structural phase transition (SPT) can be realized by charge injection or charge transfer from intercalants such as lithium and sodium. Unfortunately, SPT generally generates crystal domains and defects, which are usually undesirable. Here, we studied the charging effect on the SPT in N-doped MoS2 based on first-principles calculations. The results suggests the 2H phase is the most stable regardless of doping charge. Therefore, the undesirable SPTs may be avoidable by the covalent nitrogen doping of MoS2. The strain effect on the SPTs was also studied.