文章摘要
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
投稿时间:2019-04-09  
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)
作者单位E-mail
刘周 河北工业大学 省部共建电工装备可靠性与智能化国家重点实验室 河北省电磁场与电器可靠性重点实验室天津 300130 962423483@qq.com 
王景芹 河北工业大学 省部共建电工装备可靠性与智能化国家重点实验室 河北省电磁场与电器可靠性重点实验室天津 300130 jqwang@hebut.edu.cn 
陈令 河北工业大学 省部共建电工装备可靠性与智能化国家重点实验室 河北省电磁场与电器可靠性重点实验室天津 300130  
于双淼 河北工业大学 省部共建电工装备可靠性与智能化国家重点实验室 河北省电磁场与电器可靠性重点实验室天津 300130  
朱艳彩 河北工业大学 省部共建电工装备可靠性与智能化国家重点实验室 河北省电磁场与电器可靠性重点实验室天津 300130  
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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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