First-Principles Density Functional Theory Study of Modified Germanene-Based Electrode Materials

Xue Si; Weihan She; Qiang Xu; Guangmin Yang; Zhuo Li; Siqi Wang; Jingfei Luan

doi:10.3390/ma15010103

First-Principles Density Functional Theory Study of Modified Germanene-Based Electrode Materials

Materials (Basel). 2021 Dec 23;15(1):103. doi: 10.3390/ma15010103.

Authors

Xue Si¹, Weihan She¹, Qiang Xu², Guangmin Yang¹, Zhuo Li¹, Siqi Wang¹, Jingfei Luan^{1

3}

Affiliations

¹ School of Physics, Changchun Normal University, Changchun 130032, China.
² School of Prospecting and Surveying, Changchun Institute of Technology, Changchun 130021, China.
³ State Key Laboratory of Pollution Control and Resource Reuse, School of the Environment, Nanjing University, Nanjing 210008, China.

Abstract

Germanene, with a wrinkled atomic layer structure and high specific surface area, showed high potential as an electrode material for supercapacitors. According to the first-principles calculation based on Density Functional Theory, the quantum capacitance of germanene could be significantly improved by introducing doping/co-doping, vacancy defects and multilayered structures. The quantum capacitance obtained enhancement as a result of the generation of localized states near the Dirac point and/or the movement of the Fermi level induced by doping and/or defects. In addition, it was found that the quantum capacitance enhanced monotonically with the increase of the defect concentration.

Keywords: adsorption; germanene; quantum capacitance; supercapacitors.

Abstract

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