Volume 95 Issue 3 | p. 6 | Concentrates
Issue Date: January 16, 2017

Improved density functional theory method gets band gaps right

Popular cost-saving version of computational method now gives better predictions of semiconductor properties
Department: Science & Technology
News Channels: Materials SCENE
Keywords: theoretical chemistry, computational chemistry, DFT, density functional theory, band gap

A popular quantum mechanical method for calculating the properties of molecules and solid materials has routinely underestimated the size of semiconductor band gaps. A new version of that computational method developed by University of Minnesota researchers is now showing marked improvement in calculating band gap values without sacrificing the method’s speed and simplicity (J. Phys. Chem. Lett. 2016, DOI: 10.1021/acs.jpclett.6b02757). Band gaps represent the energy difference . . .

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