5G communication, energy internet, new energy automobiles, quantum technology and other advanced and sophisticated fields have put forward new and higher requirements for the performance of semiconductors. The fourth generation of semiconductor diamond is known as the “ultimate semiconductor” because of its excellent physical and chemical properties. It is considered to be the most ideal material for developing the next generation of high power, high frequency, high temperature and low power loss electronic devices. However, the technical bottleneck of shallow n-type doping has hindered the development of diamond semiconductor applications to a certain extent. The research of surface terminals has provided new strategies for the development of diamond functionalization. Diamond has realized important applications such as field effect transistors, Schottky diodes, solar-blind ultraviolet detectors, electronic emission devices and near-surface color center tuning through surface terminals. The mechanism of surface terminals exerting effects is inseparable from the characteristics of their energy band structure. In this paper, the research methods of energy band structure of several common terminals are summarized, the characteristics of their energy band structures are analyzed, the mechanism of exerting effects in combination with the characteristics are introduced, finally prospected.