INVESTIGATION OF INDIUM OXIDE BAND STRUCTURE WITH DFT METHOD

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AMINI SAMAD; MORADI MAHMOOD; Eshghi Abolfath

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Seminar Paper

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Seminar: IRANIAN PHYSICAL CHEMISTRY CONFERENCE
Year:2016 | Issue:19

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Title

INVESTIGATION OF INDIUM OXIDE BAND STRUCTURE WITH DFT METHOD

Author(s)

AMINI SAMAD | MORADI MAHMOOD | Eshghi Abolfath

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Abstract

BAND GAP OF INDIUM OXIDE IS STILL A WONDERFUL MATTER. BASED ON OPTICAL MEASUREMENTS THE PRESENCE OF AN INDIRECT BAND GAP HAS BEEN SUGGESTED, WHICH IS 0.9 TO 1.1 EV SMALLER THAN THE DIRECT BAND GAP AT THE 𝛤 POINT. THIS COULD BE CAUSED BY STRONG MIXING OF O 2P AND IN 4D ORBITALS IN 𝛤. WE HAVE PERFORMED DENSITY FUNCTIONAL THEORY CALCULATIONS USING THE LDA-U AND THE GGA-U METHODS TO DEMONSTRATE THE CONTRIBUTION OF THE IN 4D STATES AND THE EFFECT OF SPINORBIT COUPLING ON THE VALENCE BAND STRUCTURE. ALTHOUGH AN INDIRECT BAND GAP IS OBTAINED, THE ENERGY DIFFERENCE BETWEEN THE OVERALL VALENCE BAND MAXIMUM AND THE HIGHEST OCCUPIED LEVEL AT THE 𝛤 POINT IS LESS THAN 50 MEV. IT IS CONCLUDED THAT THE EXPERIMENTAL OBSERVATIONCANNOT BE RELATED TO THE ELECTRONIC STRUCTURE OF THE DEFECT FREE BULK MATERIAL. ...

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APA: Copy

AMINI, SAMAD, MORADI, MAHMOOD, & Eshghi, Abolfath. (2016). INVESTIGATION OF INDIUM OXIDE BAND STRUCTURE WITH DFT METHOD. IRANIAN PHYSICAL CHEMISTRY CONFERENCE. SID. https://sid.ir/paper/925143/en

Vancouver: Copy

AMINI SAMAD, MORADI MAHMOOD, Eshghi Abolfath. INVESTIGATION OF INDIUM OXIDE BAND STRUCTURE WITH DFT METHOD. 2016. Available from: https://sid.ir/paper/925143/en

IEEE: Copy

SAMAD AMINI, MAHMOOD MORADI, and Abolfath Eshghi, “INVESTIGATION OF INDIUM OXIDE BAND STRUCTURE WITH DFT METHOD,” presented at the IRANIAN PHYSICAL CHEMISTRY CONFERENCE. 2016, [Online]. Available: https://sid.ir/paper/925143/en

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