The advancement of diamond-based electronic devices is hindered by the n-type doping in diamond, which is a major challenge for diamond. Surface transfer doping is an effective way for modulating the surface conductivity. In this study, we propose and select eight kinds of alkali and alkaline earth metals with low electronegativities as n-type surface dopants on F-terminated diamond surface using first-principles calculations. Our results reveal n-type doping is realized on diamond surface, and a negative correlation between the electronegativity of metal dopants and areal electron density. High areal electron densities of 2.975 × 1013 and 3.102 × 1013 cm−2 and room-temperature electron mobilities of 1102 and 1152 cm2 V−1 s−1 are obtained on Rb and Cs doped diamond surfaces, respectively. Our findings provide a way for designing n-type diamond, and it is helpful for the understanding of the surface doping mechanism for semiconductors.
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