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利用基于非平衡格林函数和密度泛函理论相结合的第一性原理计算方法,研究了硼氮原子取代掺杂对三并苯分子电子输运性质的影响.计算结果表明,三并苯分子器件的电流在特定偏压区间内随电压的增加而减小呈现出负微分电阻效应,电流的峰谷之比高达5.12.用硼原子或者氮原子取代分子的中心原子后,器件0.8V以内的电流明显增加,但是负微分电阻效应减弱,相应的电流峰谷比分别降至3.83和3.61.分析认为,输运系数在特定偏压下的移动是器件负微分电阻效应的主要成因.核外电子数的差异导致硼氮原子掺杂取代可以使器件轨道及其透射峰分别向高能方向或者低能方向移动从而有效地调控了器件的低偏压下的电子传输能力和负微分电阻效应.By using nonequilibrium Green's functions in combination with the density-functional theory, we investigate the effects of B and N doping on the transport properties in phenalenyl molecular device. The calculated results show that negative differential resistance behavior can be observed in phenalenyl molecular device where the device current can decrease with the base voltage increasing particularly in a bias voltage region, and the peak-to-valley current ratio reaches up to 5.12. The device current can be increased before 0.8 V when the molecular center atom is replaced by B or N atom. But, the negative differential resistance behavior can be weakened and the peak-to-valley current ratio can decrease to 3.83 and 3.61, respectively. The doping effects of B and N, which are induced by the difference in extranuclear electron number between them, can make the orbitals and corresponding transmission peaks move toward high or low energy to modulate the electronic transport ability and the negative differential resistance behavior of the device.
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Keywords:
- nonequilibrium Greens functions /
- density-functional theory /
- electronic transport /
- negative differential resistance behavior
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[27] Zhang G L, Li D, Shang Y, Zhang H, Sun M, Liu B, Li Z S 2011 J. Phys. Chem. C 115 5257
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[34] Taylor J, Guo H, Wang J 2001 Phys. Rev. B 63 245407
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[1] Andres R P, Bein T, M Dorogi, Feng S, Henderson J I, Kubiak C P Mahoney W, Osifchin R G, Reifenberger R 1996 Science 272 1323
[2] Zhao P, Fang C F, Xia C J, Wang Y M, Liu D S, Xie S J 2008 Appl. Phys. Lett. 93 013113
[3] Fu Q, Yang J L, Luo Y 2009 Appl. Phys. Lett. 95 182103
[4] Fan Z Q Zhang Z H Qiu M Tang G P 2011 Phys. Lett. A 375 3314
[5] Zhao J, Zeng C G, Cheng X, Wang K D, Wang G W, Yang J L, Hou J G Zhu Q S 2005 Phys. Rev. Lett. 95 045502
[6] Pan J B, Zhang Z H, Deng X Q, Qiu M Guo C 2010 Appl. Phys. Lett. 97 203104
[7] Zeng J, Chen K Q, He J, Fan Z Q, Zhang X J 2011 J. Appl. Phys. 109 124502
[8] Dai Z X, Zheng X H, Shi X Q, Zeng Z 2005 Phys. Rev. B 72 205408
[9] Geng H, Hu Y B, Shuai Z, Xia K, Gao H J, Chen K Q 2007 J. Phys. Chem. C 111 19098
[10] Ren H, Li Q X, Luo Y, Yang J L 2009 Appl. Phys. Lett. 94 173110
[11] Ozaki T, Nishio K, Weng H Kino H 2010 Phys. Rev. B 81 075422
[12] Zeng M G, Shen L, Yang M, Zhang C, Feng Y P 2011 Appl. Phys. Lett. 98 053101
[13] Esaki L 1958 Phys. Rev. 109 603
[14] Chang L L, Esaki L, Tsu R 1974 Appl. Phys. Lett. 24 593
[15] Sollner T C L G, Goodhue W D, Tannenwald P E, Parker C D, Peck D D 1983 Appl. Phys. Lett. 43 588
[16] Tang Z K, Wang X R 1996 Appl. Phys. Lett. 68 3449
[17] Wang X R, Niu Q 1999 Phys. Rev. B 59 R12755
[18] Chen J, Reed M A, Rawlett A M, Tour J M 1999 Science 286 1550
[19] Pati R, McClain M, Bandyopadhyay A 2008 Phys. Rev. Lett. 100 246801
[20] Zeng C G, Wang H Q, Wang B, Yang J L, Hou J G 2002 Appl. Phys. Lett. 77 3595
[21] Lin Y M, Jenkins K A, Valdes-Garcia A, Small J P, Farmer D B, Avouris P 2009 Nano Lett. 9 422
[22] Farajian A A, Esfarjani K, Kawazoe Y 1999 Phys. Rev. Lett. 82 5084
[23] Kaun C C, Larade B, Mehrez H, Taylor J, Guo H 2002 Phys. Rev. B 65 205416
[24] Masum H K M, Zahid F, Lake R K 2011 Appl. Phys. Lett. 98 192112
[25] Yanyushkina N Y, Belonenko M B, Lebedev N G 2011 Phys. Scr. 83 015603
[26] Ren Y, Chen K Q, Wan Q, Pan A L, Hu W P 2010 Phys. Lett. A 374 3857
[27] Zhang G L, Li D, Shang Y, Zhang H, Sun M, Liu B, Li Z S 2011 J. Phys. Chem. C 115 5257
[28] Kim H, Jang S S, Kiehl R A, Goddard W A 2011 J. Phys. Chem. C 115 3722
[29] Zhang X J, Long M Q, Chen K Q, Shuai Z, Wan Q, Zou B S, Zhang Y 2009 Appl. Phys. Lett. 94 073503
[30] Zheng X H, Wang X L, Dai Z X, Zeng Z 2011 J. Chem. Phys. 134 044708
[31] Zheng X H, Dai Z X, Wang X L, Zeng Z 2009 Acta Phys. Sin. 58 S259 (in Chinese) [郑小宏, 戴振翔, 王贤龙, 曾雉 2009 58 S259]
[32] Zhang L J, Hu H F, Wang Z Y, Wei Y, Jia J F 2010 Acta Phys. Sin. 59 0527 (in Chinese) [张丽娟, 胡慧芳, 王志勇, 魏燕, 贾金凤 2010 59 0527]
[33] Büttiker M, Imry Y, Landauer R, Pinhas S 1985 Phys. Rev. B 31 6207
[34] Taylor J, Guo H, Wang J 2001 Phys. Rev. B 63 245407
[35] Brandbyge M, Mozos J L, Ordejon P, Taylor J, Stokbro K 2002 Phys. Rev. B 65 165401
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