Band Gap Width Control by Cu Intercalation Into ZrSe₂

Abstract

The Cu x ZrSe 2 intercalation single crystals have been synthesized and studied in a concentration range of x = 0−0.3, in which the semiconductor-metal transition was observed. The evolution of the electronic structure of Cu x ZrSe 2 as a function of the copper content has been studied experimentally using the XPS and XAS methods. The obtained results indicate the gradual shift of the Fermi level with increasing copper content, which does not allow the metal−insulator transition to be associated with charge transfer to the conduction band. This transition is associated with the formation of the covalent bond between copper and the nearest selenium atoms and of the p−d hybridized states inside the Zr 4d/Se 4p band gap. Firstprinciple calculations were performed in order to obtain a theoretical description of the density of states near the Fermi level and confirm this conclusion.

Effect of oxygen vacancy and Si doping on the electrical properties of Ta2O5 in memristor characteristics

“…This transfer of electrons leads to an increase in the Fermi energy level and a shift towards the CBM. The increase in electrical conductivity due to a Fermi level shift towards the conduction band is observed in many types of materials, including semiconductors, metals, and insulators [62][63][64][65][66] . We have also estimated the formation energy ( E fe ) for each of the aforementioned defect types.…”

Structural and electronic phase transitions in Zr$_{1.03}$Se$_{2}$ at high pressure

“…Beside these, controlling layer numbers, presence of impurities etc. can tune electronic properties of TMDs significantly [13][14][15][16][17].…”