The electronic properties of impurities (N, C, F, Cl, and S) in Ag3PO4: A hybrid functional method study.
The electronic properties of impurities (N, C, F, Cl, and S) in Ag3PO4: A hybrid functional method study.
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Ag3PO4 中杂质（N、C、F、Cl 和 S）的电子特性：混合功能方法研究
DOI：
10.1038/srep12750
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发表时间：
2015-08-03
影响因子：
4.6
通讯作者：
He Y
中科院分区：
文献类型：
--
作者：
Huang Y;Ma T;Chen QY;Cao C;He Y
采用基于混合Hartree-Fock密度泛函的第一性原理计算方法，研究了N，C，F，Cl和S在Ag 3 PO 4中作为替代掺杂的跃迁能和形成能.结果表明，NO和CO是深受主，FO、ClO和SP是浅施主。NO和CO在贫氧条件下具有较高的生成能，不适合作为p型掺杂Ag 3 PO 4的催化剂。虽然FO、ClO和SP具有浅的跃迁能，但它们具有高的形成能，因此FO、ClO和SP可能被本征缺陷（如Ag空位）补偿，并且它们不可能导致Ag 3 PO 4的n型导电性。
The transition energies and formation energies of N, C, F, Cl and S as substitutional dopants in Ag3PO4 are studied using first-principles calculations based on the hybrid Hartree-Fock density functional, which correctly reproduces the band gap and thus provides the accurate defect states. Our results show that NO and CO act as deep acceptors, FO, ClO and SP act as shallow donors. NO and CO have high formation energies under O-poor condition therefore they are not suitable for p-type doping Ag3PO4. Though FO, ClO and SP have shallow transition energies, they have high formation energies, thus FO, ClO and SP may be compensated by the intrinsic defects (such as Ag vacancy) and they are not possible lead to n-type conductivity in Ag3PO4.