Nitrogen interstitials ( ${\mathrm{N}}_{\mathrm{i}}$) have the lowest formation energy among intrinsic defects of hexagonal boron nitride (hBN) under n-type and N-rich conditions. Using an optimized hybrid functional, which reproduces the gap and satisfies the generalized Koopman's condition, an ${\mathrm{N}}_{\mathrm{i}}$ configuration is found, which is lower in energy than the ones reported so far. The (0/–) charge transition level is also much deeper, so ${\mathrm{N}}_{\mathrm{i}}$ acts as a very efficient compensating center in n-type samples. Its calculated photoluminescence (PL) at 3.0 eV agrees well with the position of an N-sensitive band measured at 3.1 eV. It is also found that the nitrogen vacancy ( ${\mathrm{V}}_{\mathrm{N}}$) cannot be the origin of the three-boron-center (TBC) electron paramagnetic resonance (EPR) center and in thermal equilibrium it is even unlikely to exist in n-type samples.

中文翻译：

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鉴定作为六方氮化硼中 3.1 eV 光致发光带起源的氮间隙

氮间隙（ ${\mathrm{N}}_{\mathrm{一世}}$) 在 n 型和富 N 条件下六方氮化硼 (hBN) 的固有缺陷中具有最低的形成能。使用优化的混合泛函，它再现了差距并满足广义 Koopman 条件，${\mathrm{N}}_{\mathrm{一世}}$发现配置，其能量低于迄今为止报道的能量。(0/–) 电荷跃迁电平也更深，所以${\mathrm{N}}_{\mathrm{一世}}$在 n 型样品中充当非常有效的补偿中心。其在 3.0 eV 下计算的光致发光 (PL) 与在 3.1 eV 下测量的 N 敏感带的位置非常吻合。还发现氮空位（${\mathrm{伏}}_{\mathrm{N}}$) 不可能是三硼中心 (TBC) 电子顺磁共振 (EPR) 中心的起源，并且在热平衡中它甚至不太可能存在于 n 型样品中。