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| La和S共掺SnO2材料性能的第一性原理研究 |
| Study on Properties of La and S Co-doped SnO2 by First Principles |
| Received:April 09, 2019 |
| DOI： |
| 中文关键词: 第一性原理 SnO2 La、S共掺 掺杂形成能 弹性性质 导电性能 |
| 英文关键词: first-principle SnO2 La, S co-doping formation energy elastic properties conductive property |
| 基金项目:国家自然科学基金(51777057) |
| Author Name | Affiliation | E-mail | | LIU Zhou | State Key Laboratory of Reliability and Intelligence of Electrical Equipment, Laboratory of Electromagnetic Fieldand Electrical Apparatus Reliability of Hebei Province, Hebei University of Technology, Tianjin 300130, China | 962423483@qq.com | | WANG Jingqin | State Key Laboratory of Reliability and Intelligence of Electrical Equipment, Laboratory of Electromagnetic Fieldand Electrical Apparatus Reliability of Hebei Province, Hebei University of Technology, Tianjin 300130, China | jqwang@hebut.edu.cn | | CHEN Ling | State Key Laboratory of Reliability and Intelligence of Electrical Equipment, Laboratory of Electromagnetic Fieldand Electrical Apparatus Reliability of Hebei Province, Hebei University of Technology, Tianjin 300130, China | | | YU Shuangmiao | State Key Laboratory of Reliability and Intelligence of Electrical Equipment, Laboratory of Electromagnetic Fieldand Electrical Apparatus Reliability of Hebei Province, Hebei University of Technology, Tianjin 300130, China | | | ZHU Yancai | State Key Laboratory of Reliability and Intelligence of Electrical Equipment, Laboratory of Electromagnetic Fieldand Electrical Apparatus Reliability of Hebei Province, Hebei University of Technology, Tianjin 300130, China | |
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| 中文摘要: |
| 基于密度泛函理论的第一性原理和平面波超软赝势法，采用广义梯度近似法对La和S共掺SnO2的掺杂参数进行模拟计算，进而研究掺杂结构的稳定性、弹性性质和导电性能。结果表明，随着S原子浓度的增大，掺杂体系的形成能增大，稳定性随之下降；与单掺相比，共掺体系的硬度减小，韧性增强，并且其韧性随着S原子浓度的增大而逐渐减小；La和S共掺仍属于P型掺杂，在禁带中引入了新的杂质能级，窄化了带隙，导电性能增强，随着S掺杂浓度的提高，S-3p轨道与Sn-5s、La-5d轨道的杂化作用增强，在禁带中引入了更多的杂质能级，导电性能进一步提高。 |
| 英文摘要: |
| Using the generalized gradient approximation method based on the first-principles of density functional theory and the ultrasoft pseudopotential method, the doping parameters of La and S co-doped SnO2 were calculated, and their stability, elastic properties and electrical conductivity of the doped structure were analyzed. The results showed that the formation energy of doping systems increased with S atom doping concentration, and that the stability decreased with increase of doping S atom. Compared with individual either La or S doping, the hardness of the co-doped structure was reduced, while its toughness was increased, and its toughness gradually decreased with the increase of S atom concentration. La and S co-doping still belonged to P-type doping, and new impurity levels were introduced in the forbidden band, so the band gap was narrowed, leading to the enhancement of the conductivity of the co-doped system. The hybridization of S-3p orbital with Sn-5s and La-5d orbital was enhanced with the increase of S doping concentration. and the conductivity was further improved with the increase of impurity levels introduced in the forbidden bands. |
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