The effects of Ag doping on structural, thermodynamical and electronic properties of Cu₃N are investigated using density functional calculations. The doped atom is introduced into the host lattice in two possible ways: filling the vacant interstitial site (interstitial doping) and substituting Cu (substitutional doping). Though volume of the lattice expands in both the cases, the variation of lattice parameters is strictly dependent on impurity sites in case of substitutional doping whereas for interstitial doping, no such dependency is noticed. Similar to their parent compound, both the doped systems are thermodynamically metastable. A thorough investigation of the electronic structure successfully demonstrates host-impurity covalent bonding mechanism and formation of energy bands out of these interactions. The results predict an indirect band gap semiconducting nature for the substitutional doped system, however with a reduced energy gap compared to the pure compound. On the other hand, interstitial Ag doping in Cu₃N induces semimetallic behavior.

Ag掺杂对Cu ₃结构、热力学和电子特性的影响N 使用密度泛函计算进行研究。掺杂原子以两种可能的方式引入主晶格：填充空位（间隙掺杂）和取代铜（取代掺杂）。尽管在两种情况下晶格的体积都扩大了，但在置换掺杂的情况下，晶格参数的变化严格依赖于杂质位点，而对于间隙掺杂，则没有注意到这种依赖性。与其母体化合物相似，两种掺杂体系都是热力学亚稳态的。对电子结构的彻底研究成功地证明了主体 - 杂质共价键合机制和这些相互作用中能带的形成。结果预测了替代掺杂系统的间接带隙半导体性质，然而，与纯化合物相比，能隙减小。另一方面，Cu 中的间隙 Ag 掺杂₃ N 诱导半金属行为。