丁莉洁, 张笑天, 郭欣宜, 薛阳, 林常青, 黄丹. SrSnO3作为透明导电氧化物的第一性原理研究[J]. 仁和官网, 2023, 72(1): 013101. DOI: 10.7498/aps.72.20221544
引用本文: 丁莉洁, 张笑天, 郭欣宜, 薛阳, 林常青, 黄丹. SrSnO3作为透明导电氧化物的第一性原理研究[J]. 仁和官网, 2023, 72(1): 013101. DOI: 10.7498/aps.72.20221544
Ding Li-Jie, Zhang Xiao-Tian, Guo Xin-Yi, Xue Yang, Lin Chang-Qing, Huang Dan. First-principles study of SrSnO3 as transparent conductive oxide[J]. rhhz, 2023, 72(1): 013101. DOI: 10.7498/aps.72.20221544
Citation: Ding Li-Jie, Zhang Xiao-Tian, Guo Xin-Yi, Xue Yang, Lin Chang-Qing, Huang Dan. First-principles study of SrSnO3 as transparent conductive oxide[J]. rhhz, 2023, 72(1): 013101. DOI: 10.7498/aps.72.20221544

SrSnO3作为透明导电氧化物的第一性原理研究

First-principles study of SrSnO3 as transparent conductive oxide

  • 摘要: SrSnO3是一种钙钛矿结构的宽带隙半导体, 透明性高、无毒且价格低廉, 是一种有前景的透明导电氧化物的候选者. 本文通过第一性原理计算, 获得了SrSnO3的电子结构, 着重讨论了SrSnO3的本征缺陷、外界元素掺杂的缺陷形成能及过渡能级, 筛选出适宜的掺杂元素并指出了对应的实验制备环境, 进一步根据带边能量位置对其电导性能机制进行了探讨. 计算结果表明, SrSnO3是一种基础带隙为3.55 eV、光学带隙为4.10 eV的间接带隙半导体, 具有良好的透明性, 电子的有效质量轻, 利于n型电导. 在富金属贫氧条件下, As, Sb掺杂SrSnO3可以提升n型电导率; SrSnO3的价带顶位于–7.5 eV处, 导带底位于–4.0 eV处, 其价带顶和导带底的能量位置均相对较低, 解释了其易于n型掺杂而难于p型掺杂, 符合宽带隙半导体材料的掺杂规律. 最后, Sb掺杂SrSnO3被提出为有前景的廉价n型透明导电材料.

     

    Abstract: As a wide band gap semiconductor with perovskite structure, SnSnO3 is regarded as a promising candidate of transparent conductive oxides due to its superior properties like high transparency, non-toxicity and low price. In this work, the electronic structure of SrSnO3 is obtained through first-principles calculations based on HSE06 hybrid functional. Especially, we investigate the defect formation energy and transition levels of the intrinsic and external defects in SrSnO3. The intrinsic defects including the anti-site defects (SrSn and SnSr), the vacancy defects (VSr, VSn, and VO), and the interstitial defects (Sri, Sni and Oi) are considered while the external doping defects are taken into account, including the substitution of Li, Na, K, Al, Ga, In for Sr site, Al, Ga, In, P, As, Sb for Sn site, and N, P at O site. Subsequently, the suitable doping elements and the corresponding experimental preparation environments are pointed out. Furthermore, we discuss the mechanism of its conductance according to the energy positions of the band edges. Our calculation results demonstrate that SrSnO3 is an indirect-type semiconductor with a fundamental band gap of 3.55 eV and an optical band gap of 4.10 eV and then has a good visible light transmittance. Its valence band maximum (VBM) comes from O-2p state while its conduction band minimum (CBM) mainly originates from Sn-5s state. In consistent with the delocalized Sn-5s state at CBM, the electron effective mass is light and isotropic, which is beneficial to n-type conductance. The n-type intrinsic defects SnSr and Vo have lower defect formation energy than the p-type intrinsic defects under O-poor condition while the n-type and p-type defects with low defect formation energy are almost equal under O-rich condition. Moreover, the transition levels of SnSr and VO are both deep. Therefore, SrSnO3 cannot have a good conductance without external doping. Our calculations also demonstrate that it is hard to produce an efficient p-type external doping due to the compensation effect by VO. On the other hand, substitution of As or Sb for Sn site can result in an effective n-type external doping due to their low defect formation energy and shallow transition levels. According to the low energy positions of VBM (–7.5 eV) and CBM (–4.0 eV) of SrSnO3, we explain the reason why it is easy to realize an n-type conductance but hard to produce a high-performance p-type conductance, which follows the doping rules for wide band gap semiconductors. Finally, Sb-doped SrSnO3 is proposed as a promising candidate for n-type transparent conductive materials.

     

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