本文主要研究内容
作者赵德鹤（2019）在《金刚石/立方氮化硼异质外延界面的第一性原理研究》一文中研究指出：立方氮化硼(cubic boron nitride,c-BN)和金刚石(diamond)是两种具有极端优异性质的超硬多功能无机非金属材料。尤其是,c-BN不仅具有与diamond类似的高硬度、宽带隙、高弹性模量、高热导率、高的载流子迁移率等众多的优点,在热稳定性和化学稳定性等方面表现得更为优异。因此,它们可以被广泛应用于各个领域。例如,利用其宽带隙的特性(c-BN为6.4 eV和diamond为5.5eV)可以应用于深紫外光辐射和太阳光盲区深紫外光探测器当中,同时因其还具有优越的抗辐照特性,高击穿电压,还可用于X射线、核辐射等高能粒子监控和探测;利用其高弹性模量可以应用在表面声波器件;利用其高度的化学稳定性和生物兼容性可用于电化学或生物传感器;因其具有极高的热导率可应用在激光器和电子器件热沉积;高的载流子迁移率和击穿电场使其可以应用于高频器件;由于diamond和c-BN易于通过掺杂实现半导体特性,在光电领域中也有着广阔的应用前景。此外,diamond的氮原子-空位中心可应用于未来固态量子计算。因此,制备高质量diamond和c-BN单晶以及开发其在各领域内的新颖应用无论对于基础科学还是实际的工业应用都具有十分重要的意义。然而,目前的研究多集中在diamond和c-BN单晶个体。鉴于c-BN单晶在实验合成上的极度困难,开发diamond和c-BN异质结构的组合以及最大程度的发挥和增强两者的优异性能等方面的研究甚少。因此,如果在理论上能够预测diamond和c-BN的异质结构界面的状态以及相应的各种性能,将会为实现基于上述两种高质量超硬多功能材料的半导体异质结提供坚实的实验基础,将具有重要的理论意义和实际的应用前景。基于此,本课题采用第一性原理方法对(100)和(111)方向上的diamond/c-BN异质外延界面处不同成键构型方式进行了结构优化及其相应的电荷转移和能带结构等半导体性能方面的计算。为了确保计算精度,我们在diamond表面构建12层c-BN原子层进行了异质界面性质的计算。结果表明,在(111)和(100)方向上的diamond/c-BN界面处,C-B成键构型的异质界面的结合能最低,为理论上最稳定结构。对C-N键合结构的能带结构和态密度的计算表明,费米能级E_F附近界面态密度的贡献主要来自于N 2s2p,B 2p和C 2p轨道,而对C-B键合结构,贡献主要来自B 2p,N 2p和C 2p轨道。此外,我们还计算了差分电荷密度、结合能和带偏,结果发现C-B成键的结构能量更加稳定,C-B键较C-N键共价强度更高;C-N键的(111)diamond/c-BN界面的带偏结果显示,c-BN的价带顶在diamond价带顶上方0.587 eV处,这与最近的一篇报道中的结果(c-BN的价带顶在diamond价带顶上方0.8 eV)非常接近。本论文通过diamond/c-BN异质结面的结构和电学性质的研究,对外延生长实验过程的机理进行验证和一定的预测,diamond/c-BN异质结的实现将会在高温电子、紫外光电子学和(生物)传感器等方面得到广泛的应用。
Abstract
li fang dan hua peng (cubic boron nitride,c-BN)he jin gang dan (diamond)shi liang chong ju you ji duan you yi xing zhi de chao ying duo gong neng mo ji fei jin shu cai liao 。you ji shi ,c-BNbu jin ju you yu diamondlei shi de gao ying du 、kuan dai xi 、gao dan xing mo liang 、gao re dao lv 、gao de zai liu zi qian yi lv deng zhong duo de you dian ,zai re wen ding xing he hua xue wen ding xing deng fang mian biao xian de geng wei you yi 。yin ci ,ta men ke yi bei an fan ying yong yu ge ge ling yu 。li ru ,li yong ji kuan dai xi de te xing (c-BNwei 6.4 eVhe diamondwei 5.5eV)ke yi ying yong yu shen zi wai guang fu she he tai yang guang mang ou shen zi wai guang tan ce qi dang zhong ,tong shi yin ji hai ju you you yue de kang fu zhao te xing ,gao ji chuan dian ya ,hai ke yong yu Xshe xian 、he fu she deng gao neng li zi jian kong he tan ce ;li yong ji gao dan xing mo liang ke yi ying yong zai biao mian sheng bo qi jian ;li yong ji gao du de hua xue wen ding xing he sheng wu jian rong xing ke yong yu dian hua xue huo sheng wu chuan gan qi ;yin ji ju you ji gao de re dao lv ke ying yong zai ji guang qi he dian zi qi jian re chen ji ;gao de zai liu zi qian yi lv he ji chuan dian chang shi ji ke yi ying yong yu gao pin qi jian ;you yu diamondhe c-BNyi yu tong guo can za shi xian ban dao ti te xing ,zai guang dian ling yu zhong ye you zhao an kuo de ying yong qian jing 。ci wai ,diamondde dan yuan zi -kong wei zhong xin ke ying yong yu wei lai gu tai liang zi ji suan 。yin ci ,zhi bei gao zhi liang diamondhe c-BNchan jing yi ji kai fa ji zai ge ling yu nei de xin ying ying yong mo lun dui yu ji chu ke xue hai shi shi ji de gong ye ying yong dou ju you shi fen chong yao de yi yi 。ran er ,mu qian de yan jiu duo ji zhong zai diamondhe c-BNchan jing ge ti 。jian yu c-BNchan jing zai shi yan ge cheng shang de ji du kun nan ,kai fa diamondhe c-BNyi zhi jie gou de zu ge yi ji zui da cheng du de fa hui he zeng jiang liang zhe de you yi xing neng deng fang mian de yan jiu shen shao 。yin ci ,ru guo zai li lun shang neng gou yu ce diamondhe c-BNde yi zhi jie gou jie mian de zhuang tai yi ji xiang ying de ge chong xing neng ,jiang hui wei shi xian ji yu shang shu liang chong gao zhi liang chao ying duo gong neng cai liao de ban dao ti yi zhi jie di gong jian shi de shi yan ji chu ,jiang ju you chong yao de li lun yi yi he shi ji de ying yong qian jing 。ji yu ci ,ben ke ti cai yong di yi xing yuan li fang fa dui (100)he (111)fang xiang shang de diamond/c-BNyi zhi wai yan jie mian chu bu tong cheng jian gou xing fang shi jin hang le jie gou you hua ji ji xiang ying de dian he zhuai yi he neng dai jie gou deng ban dao ti xing neng fang mian de ji suan 。wei le que bao ji suan jing du ,wo men zai diamondbiao mian gou jian 12ceng c-BNyuan zi ceng jin hang le yi zhi jie mian xing zhi de ji suan 。jie guo biao ming ,zai (111)he (100)fang xiang shang de diamond/c-BNjie mian chu ,C-Bcheng jian gou xing de yi zhi jie mian de jie ge neng zui di ,wei li lun shang zui wen ding jie gou 。dui C-Njian ge jie gou de neng dai jie gou he tai mi du de ji suan biao ming ,fei mi neng ji E_Ffu jin jie mian tai mi du de gong suo zhu yao lai zi yu N 2s2p,B 2phe C 2pgui dao ,er dui C-Bjian ge jie gou ,gong suo zhu yao lai zi B 2p,N 2phe C 2pgui dao 。ci wai ,wo men hai ji suan le cha fen dian he mi du 、jie ge neng he dai pian ,jie guo fa xian C-Bcheng jian de jie gou neng liang geng jia wen ding ,C-Bjian jiao C-Njian gong jia jiang du geng gao ;C-Njian de (111)diamond/c-BNjie mian de dai pian jie guo xian shi ,c-BNde jia dai ding zai diamondjia dai ding shang fang 0.587 eVchu ,zhe yu zui jin de yi pian bao dao zhong de jie guo (c-BNde jia dai ding zai diamondjia dai ding shang fang 0.8 eV)fei chang jie jin 。ben lun wen tong guo diamond/c-BNyi zhi jie mian de jie gou he dian xue xing zhi de yan jiu ,dui wai yan sheng chang shi yan guo cheng de ji li jin hang yan zheng he yi ding de yu ce ,diamond/c-BNyi zhi jie de shi xian jiang hui zai gao wen dian zi 、zi wai guang dian zi xue he (sheng wu )chuan gan qi deng fang mian de dao an fan de ying yong 。
论文参考文献
论文详细介绍
论文作者分别是来自吉林大学的赵德鹤，发表于刊物吉林大学2019-06-25论文，是一篇关于立方氮化硼论文,金刚石论文,异质外延论文,第一性原理论文,界面论文,吉林大学2019-06-25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，资料来自吉林大学2019-06-25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。