Abstract
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 NameAffiliationE-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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