Emergence of conduction band-induced semiconductor-to-metal transition in ZrSe2 through Hf substitution. (arXiv:1812.00157v1 [cond-mat.mtrl-sci])
Two-dimensional (2D) layered materials are very important and versatile platform for exploring novel electronic properties in different phases. The chemical doping in two-dimensional (2D) layered materials can engineer the electronic structure with useful physical properties which are distinct in comparison with the pristine one. Herein, we employed angle-resolved photoemission spectroscopy (ARPES) combined with first-principles density functional theory (DFT) calculations, to show the possible phase engineering of ZrSe2 via Hafnium (Hf) atoms substitution, which manifests a semiconducting-to-metallic transition. The emergence of conduction band at high symmetry M point around the Brillouin zone boundary due to extra charge doping, clearly demonstrates the conceivable evidence of semiconductor to metal transition in ZrSe2, through Hf substitution (about 12.5 percent) at room temperature. Similarly, the electrical resistance measurements further revealed the decrease of resistance with increasing temperature for ZrSe2 that confirms the semiconducting behavior, while the resistance increases with increasing temperature for Hf doped ZrSe2 that in an indication of the metallic behavior. This study further demonstrates the possibility of the band gap engineering through heavily doped metal in 2D materials thereby modulating the electronic properties of layered materials for next-generation electronic applications.
Published in: "arXiv Material Science".