Mg和Zn掺杂CuAlS_2电子结构的分析

Electronic structure of CuAlS_2 doped with Mg and Zn

从能带结构和态密度分析了黄铜矿CuAlS2的电子结构.对比未掺杂CuAlS2,从晶体结构、电子结构、电荷密度分布讨论了Mg和Zn替位Al掺杂对CuAlS2的影响.结果表明:Mg和Zn掺杂CuAlS2都导致晶格常数增大,Mg掺杂晶胞体积增大更多;掺杂在价带顶引入受主态,形成p型电导;Mg掺杂比Zn掺杂的受主能级电离能略小;而Zn掺杂CuAlS2体系总能更低,晶格结构更稳定.

Electronic structure of chalcopyrite-type CuAlS2 is analyzed from the band structure and the density of states.Compared with bulk CuAlS2,the effect of doping with Mg and Zn are investigated from the crystal structure,band structure,density of states and electron density difference.The results reveal that Mg and Zn substituting Al both increase the lattice constants and cell volume,yield acceptor states on the top of valence band,providing p-type conductance.CuAlS2：Zn has a slightly larger ionization energy than CuAlS2：Mg,while the former has lower total energy and its crystal structure is more stable.