biostudies-literatureYu YNational Natural Science Foundation of ChinaYunnan Provincial Science and Technology DepartmentYunnan Provincial Department of Education39582-39588https://www.ebi.ac.uk/biostudies/studies/S-EPMC9076083biostudies-literatureUnknown9(68)The surface passivation of Ge(100) and Ge(111) anodes in Ge-air batteries with different doping types and concentrations is analyzed by density function theory (DFT) calculations. Compared with Ge(111) anodes, the surface passivation is restrained on Ge(100) anodes as they have larger binding energies with GeO₂ layers. Meanwhile, doping would hinder the formation of a GeO₂ layer on Ge anodes, especially for p-type doping, like B. The dissimilarities of the electrostatic potential differences and projected local density of states between the p-type Ge(100)/GeO₂ and Ge(111)/GeO₂ also reveal the origins of their distinct performances in Ge-air batteries. Furthermore, the <i>I</i>-<i>V</i> curves show that the Ge(100)/GeO₂/Ge(100) device hRSC advancesThe surface passivation of Ge(100) and Ge(111) anodes in Ge-air batteries with different doping types and concentrations.PMC90760832017FD085619040732018JS39211264022Yang HHu SJin GHuang JGao SYu YChen DfalseThe surface passivation of Ge(100) and Ge(111) anodes in Ge-air batteries with different doping types and concentrations.The surface passivation of Ge(100) and Ge(111) anodes in Ge-air batteries with different doping types and concentrations is analyzed by density function theory (DFT) calculations. Compared with Ge(111) anodes, the surface passivation is restrained on Ge(100) anodes as they have larger binding energies with GeO₂ layers. Meanwhile, doping would hinder the formation of a GeO₂ layer on Ge anodes, especially for p-type doping, like B. The dissimilarities of the electrostatic potential differences and projected local density of states between the p-type Ge(100)/GeO₂ and Ge(111)/GeO₂ also reveal the origins of their distinct performances in Ge-air batteries. Furthermore, the <i>I</i>-<i>V</i> curves show that the Ge(100)/GeO₂/Ge(100) device h2019-01-01T00:00:00Z2019 Dec2025-05-18T12:06:57.707Z2025-04-06T22:55:01.819ZS-EPMC90760833554139110.1039/c9ra06725f