当前位置:
X-MOL 学术
›
Phys. Status Solidi B
›
论文详情
Our official English website, www.x-mol.net, welcomes your
feedback! (Note: you will need to create a separate account there.)
Identification of the Nitrogen Interstitial as Origin of the 3.1 eV Photoluminescence Band in Hexagonal Boron Nitride
Physica Status Solidi (B) - Basic Solid State Physics ( IF 1.5 ) Pub Date : 2021-05-06 , DOI: 10.1002/pssb.202100031 Elham Khorasani 1 , Thomas Frauenheim 1, 2, 3 , Bálint Aradi 1 , Peter Deák 1
Physica Status Solidi (B) - Basic Solid State Physics ( IF 1.5 ) Pub Date : 2021-05-06 , DOI: 10.1002/pssb.202100031 Elham Khorasani 1 , Thomas Frauenheim 1, 2, 3 , Bálint Aradi 1 , Peter Deák 1
Affiliation
Nitrogen interstitials ( ) 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 configuration is found, which is lower in energy than the ones reported so far. The (0/–) charge transition level is also much deeper, so 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 ( ) 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:
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( ) 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,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() 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。
更新日期:2021-07-12
中文翻译:
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( ) 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,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() 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。