Computational Methods to Assist in the Discovery of New Materials
The Bernhardt group is using computational methods to assist in the discovery of new materials for energy storage and electronics applications. We work in collaboration with various groups in Australia an internationally for this work.
Recent publications have included:
High-Performance Supercapacitor Materials Based on Hierarchically Porous Carbons Derived from Artocarpus heterophyllus Seed. Subrata Maji, Subrata Maji, Rashma Chaudhary, Rekha Goswami Shrestha, Ram Lal Shrestha, Baris Demir, Debra J. Searles*, Jonathan P. Hill, Yusuke Yamauchi, Katsuhiko Ariga, and Lok Kumar Shrestha. ACS Appl. Energy Mater. 2021, 4, 11, 12257–12266.
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Carbon nitrides as cathode materials for aluminium ion batteries. Shaikat Debnath, Marcos Horscheck-Diaz, Debra J. Searles, Marlies Hankel. Carbon, 183, 2021, 546-559.
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Effect of defects and defect distribution on Li-diffusion and elastic properties of anti-perovskite Li3OCl solid electrolyte. Ardeshir Baktash, Baris Demir, Qinghong Yuan, Debra J. Searles. Energy Storage Materials, 41, 2021, 614-622
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Bandgap engineering of two-dimensional C3N bilayers. Wenya Wei, Siwei Yang, Gang Wang, Teng Zhang, Wei Pan, Zenghua Cai, Yucheng Yang, Li Zheng, Peng He, Lei Wang, Ardeshir Baktash, Quanzhen Zhang, Liwei Liu, Yeliang Wang, Guqiao Ding, Zhenhui Kang, Boris I. Yakobson, Debra J. Searles & Qinghong Yuan. Nat Electron 4, 486–494 (2021).
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