The intrinsic point defect influence data for β–Si₃N₄ by far are incomplete and experimental clarification is not easy. In this contribution, the effects of vacancy (V2c, V6h and VSi) and interstitial (IN and ISi) defects on the electronic properties of H-passivated β–Si₃N₄ (0001) surface are explored based on density functional theory (DFT) calculation. The results show that it is easier to form N6h vacancy defects in the surface layer under Si-rich conditions. The existence of N vacancies makes the bottom of conduction bands shift downwards, and the top of valance band is away from Fermi level. The presence of VSi makes the system have the characteristics of p-type semiconductor, and the closer to the inner layer, the narrower the range of additional energy bands and the greater the degree of localization of electrons. The closer the Si atom vacancy is to the surface, the smaller the photon energy corresponding to the maximum absorption coefficient is. Compared with the N vacancy system, the Si vacancy system has higher reflection ability in the low energy region. For the interstitial defect systems, IN is easy to form on the surface layer, and ISi is easy to produce in the inner layer. The IN system has a new additional energy level at the Fermi level, and as the IN is closer to the inner layer, the energy range of the additional energy level is also narrower. In the ISi system, the new additional energy levels appear at the Fermi level and the intermediate band. The results have positive significance for the design of this advanced structural and functional integrated ceramics. The absorption coefficient and reflection coefficient of ISi-3 system are much higher than those of other systems when the energy is greater than 2.5 eV.

中文翻译：

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β-Si3N4（0001）表面本征点缺陷体系的电子特性

固有点缺陷影响数据β-Si ₃ N ₄到目前为止是不完整的，实验澄清并不容易。在此贡献中，空缺的影响（五2c,五6小时和五硅) 和插页式 (一世ñ和一世硅) H-钝化的电子特性缺陷β-Si ₃ N ₄ (0001) 表面基于密度泛函理论 (DFT) 计算进行探索。结果表明更容易形成ñ6小时富硅条件下表面层的空位缺陷。N个空位的存在使导带底下移，价带顶远离费米能级。的存在五硅使体系具有p型半导体的特性，越靠近内层，附加能带范围越窄，电子局域化程度越大。Si原子空位越靠近表面，对应于最大吸收系数的光子能量越小。与N空位系统相比，Si空位系统在低能区具有更高的反射能力。对于间隙缺陷系统，一世ñ易于在表层形成，并且一世硅容易在内层生产。这一世ñ系统在费米能级上有一个新的附加能级，并且作为一世ñ越靠近内层，附加能级的能量范围也越窄。在里面一世硅系统中，新的附加能级出现在费米能级和中间能带。研究结果对设计这种先进的结构和功能一体化陶瓷具有积极意义。吸收系数和反射系数一世硅-3当能量大于 2.5 eV 时，系统比其他系统高得多。