钾搀杂对叠氮化亚铜晶体能带结构影响的DFT研究

运用广义梯度近似(GGA)密度泛函理论（DFT）方法对钾搀杂叠氮化亚铜晶体的原子和电子结构以及缺陷形成能进行了研究。结果表明，钾搀杂破坏了叠氮酸根的对称性，导致不对称的原子位移。随着搀杂钾浓度的增加，搀杂叠氮化亚铜晶体的带隙逐渐增大。热力学上，杂质钾很容易被搀杂到叠氮化亚铜晶体中，而且钾还充当了缺陷团簇的成核中心。最后，从电子结构角度理解了搀杂钾浓度对叠氮化亚铜晶体感度的影响。

DFT Study of Effects of Potassium Doping on Band Structure of Crystalline Cuprous Azide

The structure and defect formation energies of the K‐doped CuN₃ were studied using density functional theory within the generalized gradient approximation. The results show that the K‐doping breaks the azide symmetry and causes asymmetric atomic displacement. As the K‐doping level increases, the band gap of the doped system gradually increases. The K impurity is easily incorporated into the crystal thermodynamically. The Cu vacancy is easily created thermodynamically and the K impurity can serve as nucleation centers for vacancy clustering. Finally the effects of K‐doping concentrations on the sensitivity of CuN₃ were understood based on electronic structures.