Investigation on transport property of In2O3 molecular device — A first-principles study

• The investigation on the transport property of In2O3 molecular device is studied for the first time.
• The band structure of In2O3 nanostructure can be fine-tuned with the substitution impurities.
• The device density of states infers that the density of charges can be fine-tuned by increasing the bias voltage.
• The transmission pathway increases along In2O3 molecular device upon increasing the bias voltage.

The band structures and the electronic transport properties of In2O3 molecular device are studied with GGA/PBE exchange correlation functional using the Density Functional Theory (DFT). The band structure of In2O3 nanostructure exhibits the semiconducting behavior. The electron density is less in the indium sites than in the oxygen sites. The localization of charges is envisioned using density of states spectrum. The device density of states of In2O3 molecular device infers that the density of charges can be fine-tuned by increasing the bias voltage in the energy intervals. The transmission spectrum is used to study the transport properties of In2O3 molecular device. The possible transmission paths along In2O3 scattering region are visualized using transmission pathways. The finding of the present work gives the insight on In2O3 molecular device, which can be used as chemical sensors in the detection of toxic gases.

Figure optionsDownload as PowerPoint slide