First principle study of the self-switching characteristics of the guanine based single optical molecular switch using carbon nanotube electrodes

Dey Debarati; Roy Pradipta; De Debashis

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First principle study of the self-switching characteristics of the guanine based single optical molecular switch using carbon nanotube electrodes

机译：基于碳纳米管电极的鸟嘌呤单光分子开关自开关特性的第一性原理研究

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The switching property of an optical single molecular switch based on a single DNA molecule guanine with a single walled carbon nanotube electrode has been investigated using density functional theory along with non-equilibrium Green's function based first principle approach. The semi-empirical model of this single bio-molecular switch has been operated at an ultra-high 25 THz frequency in mid-UV range. This single bio-molecule comprises switching activity upon UV photo-excitation. The influence of the highest occupied molecular orbital and lowest unoccupied molecular orbital gap and the quantum ballistic transmission into the switching activity are discussed in detail in this study. It has been observed that the maximum ON-OFF ratio, i.e. 327 is obtained at +0.8 V bias voltage. Theoretical results show that current through the twisted form is sufficiently larger than the straightened form, which recommends that this structure has smart prospective application in the future generation switching nanotechnology.

机译：使用密度泛函理论以及基于非平衡格林函数的第一原理方法，研究了基于具有单个DNA分子鸟嘌呤和单个壁碳纳米管电极的光学单分子开关的开关特性。该单个生物分子开关的半经验模型已在中紫外范围内的超高25 THz频率下运行。该单一生物分子包括在紫外光激发下的开关活性。本研究详细讨论了最高占据分子轨道和最低未占据分子轨道间隙的影响以及量子弹道传递对转换活性的影响。已经观察到在+ 0.8V偏置电压下获得最大开-关比，即327。理论结果表明，通过扭绞形式的电流要比拉直形式足够大，这表明该结构在下一代开关纳米技术中具有明智的应用前景。

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来源
《Nanobiotechnology, IET》 |2019年第2期|237-241|共5页
作者
Dey Debarati; Roy Pradipta; De Debashis;
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作者单位

Maulana Abul Kalam Azad Univ Technol Dept Comp Sci & Engn BF 142 Sect 1 Kolkata 700064 W Bengal India;

Maulana Abul Kalam Azad Univ Technol Dept Comp Sci & Engn BF 142 Sect 1 Kolkata 700064 W Bengal India|Swami Vivekananda Inst Sci & Technol Dept Comp Sci & Engn Kolkata 700145 W Bengal India;

Maulana Abul Kalam Azad Univ Technol Dept Comp Sci & Engn BF 142 Sect 1 Kolkata 700064 W Bengal India|Univ Western Australia Dept Phys M013 35 Stirling Highway Perth WA 6009 Australia;

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正文语种 eng
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关键词
molecular electronic states; density functional theory; ab initio calculations; DNA; organic compounds; molecular electronics; Green's function methods; molecular biophysics; single-wall carbon nanotubes; optical switches; orbital calculations; nonequilibrium Green's function; semiempirical model; single bio-molecular switch; UV photo-excitation; lowest unoccupied molecular orbital gap; first principle study; single optical molecular switch; switching property; optical single molecular switch; single DNA molecule guanine; single walled carbon nanotube electrode; density functional theory; highest occupied molecular orbital gap; switching nanotechnology;

机译：分子电子态密度泛函理论;从头算起;脱氧核糖核酸;有机化合物;分子电子学格林函数方法;分子生物物理学单壁碳纳米管;光学开关;轨道计算;非平衡格林函数;半经验模型单个生物分子开关;紫外光激发;最小的未占用分子轨道间隙;第一原理研究;单光分子开关;开关特性;光学单分子开关;DNA单分子鸟嘌呤;单壁碳纳米管电极;密度泛函理论;最高分子轨道间隙开关纳米技术;

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First principle study of the self-switching characteristics of the guanine based single optical molecular switch using carbon nanotube electrodes

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