Electronic structure and phase transition engineering in NbS<sub>2</sub>: Crucial role of van der Waals interactions

Electronic structure and phase transition engineering in NbS₂: Crucial role of van der Waals interactions

Wang Wei¹, Lei Wen¹, Zheng Xiaojun¹, Li Huan¹, Tang Xin², Ming Xing^{1, †}

The crystal structures of NbS₂ with space group (a) P 3 ¯ m 1 (1T), (b) P6₃/mmc (2H), (c) R3m (3R), and (d) I4/mmm. Big (red) and small (blue) balls represent Nb and S atoms, respectively. The solid line denotes the unit cell. The polyhedra highlight the coordination environments of the Nb ions.