Tuning the optical properties of molybdenum oxide using electric field: A theoretical and experimental study

Molybdenum Oxide (MoO3) with van der Waals structure can lead to the exotic properties under the action of external physical perturbation. Here, a combined density functional theory and an experimental study were performed to analyze the response of MoO3 under electric field. The electric field with the strength varying from 0.05 V/Å to 0.23 V/Å was applied across the MoO3 cell which induced the splitting in the valence and conduction band and decreases the bandgap. A critical electric field of 0.23 V/Å resulted a closing of the bandgap of MoO3 and led semiconductor to metal transition. The results of DFT regarding decrease in the bandgap of MoO3 were further supported experimentally. For this, MoO3 films were fabricated using thermal evaporation and their chemical and optical properties were analyzed using X-ray photoelectron spectroscopy and Electroreflectance (ER). To analyze the optical response, an ER analysis with external voltage varying from 10 to 50 volts was performed on Aluminum/MoO3/Aluminum heterostructure. The resultant ER spectra revealed three distinct critical points that correspond to the fundamental as well as defect related optical transitions involved in MoO3. The Third derivative functional form model applied on the ER spectra depicted a monotonical decrease in the critical points of MoO3 at lower voltage. At high voltage of about 80 volts, the existence of high built-in electric field results the delocalization in the electrons and hole wave function and gives rise to the Franz-Keldysh oscillations. ; The authors would like to acknowledge the support provided by the Department of Physics at King Fahd University of Petroleum and Minerals (KFUPM) Saudi Arabia. The support provided by Interdisciplinary Research Center for Hydrogen Energy and Storage (IRC-HES) at KFUPM is highly acknowledged. For computer time, this research used the resources of the Supercomputing Laboratory at King Abdullah University of Science & Technology (KAUST) in Thuwal, Saudi Arabia.