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Mouyi Weng¹, Sibai Li¹, Jiaxin Zheng¹

¹School of Advanced Materials, Peking University, Shenzhen Graduate School , Shenzhen 518055, People's Republic of China.

The Journal of Physical Chemistry Letters

|December 30, 2017

Abstract:

A major drawback of the widely successful density functional theory is its underestimation of the material band gap. Various methods have been proposed to correct its band gap predictions. Wannier Koopmans method (WKM) is recently developed for this purpose to predict the band gap of extended 3D bulk systems. While the WKM has also been shown to be successful for isolated molecules, it is still a question whether it will work for 2D materials that are in between the 0D molecules and 3D bulk systems. We apply the WKM to 16 commonly known well studied 2D materials and find that the WKM predicted band gaps are on par with their GW calculated results.

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