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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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[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
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[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
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[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
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[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
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[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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[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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