Abstract:
Diamond-like Cu-based multinary semiconductors are a rich family of materials that hold promise ina wide range of applications. Unfortunately, accurate theoretical understanding of the electronic properties of these materials is hindered by the involvement of Cu delectrons. Density functional theory(DFT) based calculations using the local density approximation or generalized gradient approximation often give qualitative wrong electronic properties of these materials, especially for narrow-gapsystems. The modified Becke-Johnson (mBJ) method has been shown to be a promising alternativeto more elaborate theory such as theGWapproximation for fast materials screening and predictions. However, straightforward applications of the mBJ method to these materials still encounter significant difficulties because of the insufficient treatment of the localized delectrons. We showthat combining the promise of mBJ potential and the spirit of the well-established DFT+U method leads to a much improved description of the electronic structures, including the most challengingnarrow-gap systems. A survey of the band gaps of about 20 Cu-based semiconductors calculatedusing the mBJ+U method shows that the results agree with reliable values to within ±0.2 eV.
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