Our article ‘Accurate and efficient band gap predictions of metal halide perovskites using the DFT-1/2 method: GW accuracy with DFT expense’ (Open Access) by Shuxia Tao, Xi Cao and Peter Bobbert has been selected as one of the top 100 read materials science papers for Scientific Reports in 2017. Scientific Reports published more than 4500 materials science papers in 2017, and so a position in the top 100 most highly read articles is really an achievement.
In this paper, we show an efficient DFT method for accurate band structure calculations for metal halide perovskite, one of the most promising photovoltaics materials. Our work demonstrates the success of the DFT-1/2 method in predicting the electronic structure of such perovskites with minimal computational cost and opens the pathway towards studying large and complex structures in working devices and efficiently designing new materials for solar cell applications.
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