本文主要研究内容
作者安婷（2019）在《掺杂和应变对二维SnO的磁性和光学性质影响的第一性原理研究》一文中研究指出：二维SnO是一种新型的二维半导体材料,具有宽禁带、稳定性好、载流子迁移率高及无毒性等特点,在纳米电子器件以及光电器件领域有着广泛的应用前景。目前,实验上已成功制备出SnO纳米线和薄层材料。研究表明,二维SnO具有较高的空穴迁移率(641 cm2V-11 s-1),是稳定的p型二维半导体材料,但是其本征非磁性极大地限制了SnO在自旋电子器件方面的应用。因此,本文采用第一性原理的计算方法,研究了二维SnO的非金属及3d过渡金属元素掺杂,并对双轴应变条件下二维SnO的电子结构和光学性质进行了研究。首先,我们通过自旋极化密度泛函理论（DFT）的第一性原理计算方法,研究了3d过渡金属（TM）元素（Sc-Zn）替位掺杂对单层SnO电子结构和磁学性质的影响。为确保计算的可靠性,我们先对二维SnO原胞的电子结构,能带及电子态密度进行了理论计算。计算结果表明,二维本征SnO不显示磁性,过渡金属原子Sc、V、Cr、Mn、Fe、Co或Cu掺杂的单层SnO体系可以诱导出磁性,磁矩的大小由掺杂原子的种类决定。Sc、Co和Cu原子掺杂体系的磁矩为1?B,V和Mn原子掺杂体系的磁矩为3?B,Cr和Fe原子掺杂体系的磁矩为4?B。通过对过渡金属掺杂体系的能带和分波态密度研究发现,过渡金属原子掺杂后,在单层SnO的禁带中出现新的杂质能级,且磁矩主要来源于过渡金属原子3d轨道电子的贡献,部分来源于它与近邻的O原子的2p轨道之间的杂化。其次,我们采用同样的计算方法,研究了非金属元素（H,B-F,Si-S,As,Br,I）替位掺杂对单层SnO电子结构和磁学性质的影响。计算结果表明,非金属原子B或N掺杂单层SnO可以诱导出磁性,磁矩分别为0.84?B,0.44?B。在B-SnO掺杂体系中,磁矩主要来源于B-2p轨道和与之近邻的Sn-5p轨道的杂化耦合。在N-SnO掺杂体系中,磁矩主要来源于Sn-5p、O-2p和N-2p轨道的杂化耦合。进一步研究两个B或两个N原子掺杂单层SnO的磁耦合发现,双B原子掺杂SnO超原胞的C1构型最为稳定,双N原子掺杂SnO超原胞的C4构型最为稳定,且都呈现出顺磁性。形成能计算表明,富Sn条件下更易于实现双原子掺杂。这些理论计算结果将为掺杂SnO单层材料在光电子和自旋电子器件的潜在应用提供一定的理论参考。最后,我们探究了不同双轴应变对二维SnO材料的电子结构和光学性质的影响。对晶体的能带结构、态密度和介电函数进行了计算,并利用色散关系得出晶体的光学常数。研究结果表明:无应变时,二维SnO是宽禁带间接带隙的半导体,施加双轴应变可以使二维SnO带隙变窄,且相对于双轴压缩应变而言,双轴拉伸应变对二维SnO电子结构的影响更为明显。光子能量在020eV时,单层SnO的复介电函数、吸收系数、能量损失函数和消光系数等光学谱均受双轴应变的影响较大。双轴压应变使这些光学谱的峰位全部都向低能方向移动,而且第一个峰值有所升高;而双轴拉应变则使这些光学谱的峰位全部都向高能方向移动,且第一个峰值有所降低。同时双轴压应变使二维SnO的静态介电常数实部、静态折射率和反射率增大,拉应变使之降低,且相对于双轴拉伸应变而言,双轴压缩应变对二维SnO电子结构的影响更为明显。研究表明双轴应变可以有效调节二维SnO的电子结构和光学性质。
Abstract
er wei SnOshi yi chong xin xing de er wei ban dao ti cai liao ,ju you kuan jin dai 、wen ding xing hao 、zai liu zi qian yi lv gao ji mo du xing deng te dian ,zai na mi dian zi qi jian yi ji guang dian qi jian ling yu you zhao an fan de ying yong qian jing 。mu qian ,shi yan shang yi cheng gong zhi bei chu SnOna mi xian he bao ceng cai liao 。yan jiu biao ming ,er wei SnOju you jiao gao de kong xue qian yi lv (641 cm2V-11 s-1),shi wen ding de pxing er wei ban dao ti cai liao ,dan shi ji ben zheng fei ci xing ji da de xian zhi le SnOzai zi xuan dian zi qi jian fang mian de ying yong 。yin ci ,ben wen cai yong di yi xing yuan li de ji suan fang fa ,yan jiu le er wei SnOde fei jin shu ji 3dguo du jin shu yuan su can za ,bing dui shuang zhou ying bian tiao jian xia er wei SnOde dian zi jie gou he guang xue xing zhi jin hang le yan jiu 。shou xian ,wo men tong guo zi xuan ji hua mi du fan han li lun （DFT）de di yi xing yuan li ji suan fang fa ,yan jiu le 3dguo du jin shu （TM）yuan su （Sc-Zn）ti wei can za dui chan ceng SnOdian zi jie gou he ci xue xing zhi de ying xiang 。wei que bao ji suan de ke kao xing ,wo men xian dui er wei SnOyuan bao de dian zi jie gou ,neng dai ji dian zi tai mi du jin hang le li lun ji suan 。ji suan jie guo biao ming ,er wei ben zheng SnObu xian shi ci xing ,guo du jin shu yuan zi Sc、V、Cr、Mn、Fe、Cohuo Cucan za de chan ceng SnOti ji ke yi you dao chu ci xing ,ci ju de da xiao you can za yuan zi de chong lei jue ding 。Sc、Cohe Cuyuan zi can za ti ji de ci ju wei 1?B,Vhe Mnyuan zi can za ti ji de ci ju wei 3?B,Crhe Feyuan zi can za ti ji de ci ju wei 4?B。tong guo dui guo du jin shu can za ti ji de neng dai he fen bo tai mi du yan jiu fa xian ,guo du jin shu yuan zi can za hou ,zai chan ceng SnOde jin dai zhong chu xian xin de za zhi neng ji ,ju ci ju zhu yao lai yuan yu guo du jin shu yuan zi 3dgui dao dian zi de gong suo ,bu fen lai yuan yu ta yu jin lin de Oyuan zi de 2pgui dao zhi jian de za hua 。ji ci ,wo men cai yong tong yang de ji suan fang fa ,yan jiu le fei jin shu yuan su （H,B-F,Si-S,As,Br,I）ti wei can za dui chan ceng SnOdian zi jie gou he ci xue xing zhi de ying xiang 。ji suan jie guo biao ming ,fei jin shu yuan zi Bhuo Ncan za chan ceng SnOke yi you dao chu ci xing ,ci ju fen bie wei 0.84?B,0.44?B。zai B-SnOcan za ti ji zhong ,ci ju zhu yao lai yuan yu B-2pgui dao he yu zhi jin lin de Sn-5pgui dao de za hua ou ge 。zai N-SnOcan za ti ji zhong ,ci ju zhu yao lai yuan yu Sn-5p、O-2phe N-2pgui dao de za hua ou ge 。jin yi bu yan jiu liang ge Bhuo liang ge Nyuan zi can za chan ceng SnOde ci ou ge fa xian ,shuang Byuan zi can za SnOchao yuan bao de C1gou xing zui wei wen ding ,shuang Nyuan zi can za SnOchao yuan bao de C4gou xing zui wei wen ding ,ju dou cheng xian chu shun ci xing 。xing cheng neng ji suan biao ming ,fu Sntiao jian xia geng yi yu shi xian shuang yuan zi can za 。zhe xie li lun ji suan jie guo jiang wei can za SnOchan ceng cai liao zai guang dian zi he zi xuan dian zi qi jian de qian zai ying yong di gong yi ding de li lun can kao 。zui hou ,wo men tan jiu le bu tong shuang zhou ying bian dui er wei SnOcai liao de dian zi jie gou he guang xue xing zhi de ying xiang 。dui jing ti de neng dai jie gou 、tai mi du he jie dian han shu jin hang le ji suan ,bing li yong se san guan ji de chu jing ti de guang xue chang shu 。yan jiu jie guo biao ming :mo ying bian shi ,er wei SnOshi kuan jin dai jian jie dai xi de ban dao ti ,shi jia shuang zhou ying bian ke yi shi er wei SnOdai xi bian zhai ,ju xiang dui yu shuang zhou ya su ying bian er yan ,shuang zhou la shen ying bian dui er wei SnOdian zi jie gou de ying xiang geng wei ming xian 。guang zi neng liang zai 020eVshi ,chan ceng SnOde fu jie dian han shu 、xi shou ji shu 、neng liang sun shi han shu he xiao guang ji shu deng guang xue pu jun shou shuang zhou ying bian de ying xiang jiao da 。shuang zhou ya ying bian shi zhe xie guang xue pu de feng wei quan bu dou xiang di neng fang xiang yi dong ,er ju di yi ge feng zhi you suo sheng gao ;er shuang zhou la ying bian ze shi zhe xie guang xue pu de feng wei quan bu dou xiang gao neng fang xiang yi dong ,ju di yi ge feng zhi you suo jiang di 。tong shi shuang zhou ya ying bian shi er wei SnOde jing tai jie dian chang shu shi bu 、jing tai she she lv he fan she lv zeng da ,la ying bian shi zhi jiang di ,ju xiang dui yu shuang zhou la shen ying bian er yan ,shuang zhou ya su ying bian dui er wei SnOdian zi jie gou de ying xiang geng wei ming xian 。yan jiu biao ming shuang zhou ying bian ke yi you xiao diao jie er wei SnOde dian zi jie gou he guang xue xing zhi 。
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论文详细介绍
论文作者分别是来自内蒙古师范大学的安婷，发表于刊物内蒙古师范大学2019-07-11论文，是一篇关于单层论文,第一性原理计算论文,掺杂论文,磁性论文,应变论文,内蒙古师范大学2019-07-11论文的文章。本文可供学术参考使用，各位学者可以免费参考阅读下载，文章观点不代表本站观点，资料来自内蒙古师范大学2019-07-11论文网站，若本站收录的文献无意侵犯了您的著作版权，请联系我们删除。