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利用第一原理平面波赝势法, 对(InAs)1/(GaSb)1超晶格原子链的原子结构、力学特性、电子能带结构、声子结构和光学特性进行研究, 并结合密度泛函理论数值原子轨道赝势法和非平衡格林函数法计算量子输运特性. 与二维层结构的(InAs)1/(GaSb)1超晶格相比, (InAs)1/(GaSb)1超晶格原子链的能带结构有明显不同, 在某些情况下表现为金属能带特性. 对理想条件下(InAs)1/(GaSb)1 超晶格原子链的力学强度计算表明, 该结构可承受的应变高达 =0.19. 通过对声子结构的完整布里渊区分析, 研究了(InAs)1/(GaSb)1超晶格原子链的结构稳定性. 对两端接触电极为Al纳米线的InAs/GaSb超晶格原子链的电子输运特性计算表明, 电导随链长和应变的改变而发生非单调变化.光吸收谱的计算结果表现出在红外波段具有陡峭吸收边, 截止波长随超晶格原子链的结构而变化.预计InAs/GaSb超晶格原子链可应用于红外光电子纳米器件, 通过改变超晶格原子链的结构来调节光电响应波段.
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关键词:
- 第一原理 /
- InAs/GaSb超晶格 /
- 原子链 /
- 量子输运
The atomic structure, the mechanical properties, the electronic band structure, and the phonon structure of (InAs)1/(GaSb)1 superlattice atomic chain are investigated by first-principles pseudopotential plane wave method, and the quantum transport properties are also calculated by the density functional theory numerical atomic orbit pseudopotential method in combination with nonequilibrium Green's function formalism. Compared with two-dimensional layer structural (InAs)1/(GaSb)1 superlattice, the (InAs)1/(GaSb)1 superlattice atomic chains have obviously different band structures, and represent metal energy band characteristics in certain conditions. The calculated mechanical strength of (InAs)1/(GaSb)1 superlattice atomic chains indicates that such structures can sustain the strain as high as =0.19. The structural stability of (InAs)1/(GaSb)1 superlattice atomic chains is investigated by full Brillouin zone analysis for phonon structure. The electron transport calculations for (InAs)1/(GaSb)1 superlattice atomic chain segments in between Al electrodes show that the conductance exhibits nontrivial features as the chain length or strain is varied. The calculated optical absorption spectra represent precipitous cutoff absorptions in infrared regime, and the cutoff wavelength varies with chain structure. InAs/GaSb superlattice atomic chains are predicted to be applied to infrared optoelectronic nanodevices, modifying optoelectronic response wavelength range by changing the structures of superlattice atomic chains.-
Keywords:
- first-principles /
- InAs/GaSb superlattice /
- atomic chain /
- quantum transport
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[1] Bowler D R 2004 J. Phys. Condens. Matter 16 R721
[2] Okano S, Shiraishi K, Oshiyama A 2004 Phys. Rev. B 69 045401
[3] Senger R T, Dag S, Ciraci S 2004 Phys. Rev. Lett. 93 196807
[4] Mehrez H, Ciraci S 1997 Phys. Rev. B 56 12632
[5] Agrait N, Rubio G, Vieira S 1995 Phys. Rev. Lett. 74 3995
[6] Bhunia S, Kawamura T, Watanabe Y, Fujikawa S, Tokushima K 2003 Appl. Phys. Lett. 83 3371
[7] Zhang X T, Liu Z, Ip K M, Leung Y P, Li Q, Hark S K 2004 J. Appl. Phys. 95 5752
[8] Nilius N, Wallis T M, Ho W 2002 Science 297 1853
[9] Grinyaev S N, Kataev S G 1993 Physica B 191 317
[10] Rubio G, AgraÍt N, Vieira S 1996 Phys. Rev. Lett. 76 2302
[11] Stafford C A, Baeriswyl D, Burki J 1997 Phys. Rev. Lett. 79 2863
[12] Ribeiro F J, Cohen M L 2003 Phys. Rev. B 68 035423
[13] Zgirski M, Riikonen K P, Touboltsev V, Arutyunov K Y 2008 Phys. Rev. B 77 054508
[14] Rodrigues V, Fuhrer T, Ugarte D 2000 Phys. Rev. Lett. 85 4124
[15] Voit J 1995 Rep. Prog. Phys. 58 977
[16] Kopietz P, Meden V, Schönhammer K 1997 Phys. Rev. B 56 7232
[17] Bockrath M, Cobden D H, Lu J, Rinzler A G, Smalley R E, Balents L, McEuen P L 1999 Nature 397 598
[18] Auslaender O M, Steinberg H, Yacoby A, Tserkovnyak Y, Halperin B I, Baldwin K W, Pfeiffer L N, West K W 2005 Science 308 88
[19] Claessen R, Sing M, Schwingenschlögl U, Blaha P, Dressel M, Jacobsen C S 2002 Phys. Rev. Lett. 88 096402
[20] Schäfer J, Sing M, Claessen R, Rotenberg E, Zhou X J, Thorne R E, Kevan S D 2003 Phys. Rev. Lett. 91 066401
[21] Shaw M J, Corbin E A, Kitchin M R, Jaros M 2001 Microelectron J. 32 593
[22] Brown G J, Szmulowicz F, Haugan H, Mahalingam K, Houston S 2005 Microelectron. J. 36 256
[23] Rogalski A, Martyniuk P 2006 Infrared Phys. Technol. 48 39
[24] Tavazza F, Levine L E, Chaka A M 2009 J. Appl. Phys. 106 043522
[25] Mozos J L, Wan C C, Taraschi G, Wang J, Guo H 1997 Phys. Rev. B 56 R4351
[26] Kresse G, Furthm黮ler J 1996 Phys. Rev. B 54 11169
[27] Clarke L J, Štich I, Payne M C 1992 Comp. Phys. Comm. 72 14
[28] Wu Z G, Cohen R E 2006 Phys. Rev. B 73 235116
[29] Aryasetiawan F, Gunnarsson O 1998 Rep. Prog. Phys. 61 237
[30] Eiguren A, Ambrosch-Draxl C, Echenique P M 2009 Phys. Rev. B 79 245103
[31] Spataru C D, Ismail-Beigi S, Benedict L X, Louie S G 2004 Phys. Rev. Lett. 92 077402
[32] Ullrich C A, Vignale G 2002 Phys. Rev. B 65 245102
[33] Levine Z H, Allan D C 1989 Phys. Rev. Lett. 63 1719
[34] Delley B 2002 Phys. Rev. B 66 155125
[35] Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[36] Baker J, Kessi A, Delley B 1996 J. Chem. Phys. 105 192
[37] De Gironcoli S 1995 Phys. Rev. B 51 6773
[38] Hartwigsen C, Goedecker S, Hutter J 1998 Phys. Rev. B 58 3641
[39] Brandbyge M, Mozos J L, Ordej髇 P, Taylor J, Stokbro K 2002 Phys. Rev. B 65 165401
[40] http//www.quantumwise.com/, Virtual NanoLab Tutorial, Version 2008.10, p54
[41] Fröhlich H 1954 Proc. R. Soc. London Ser. A 223 296
[42] Batra I P1990 Phys. Rev. B 42 9162
[43] Sanchez-Portal D, Artacho E, Soler J M, Rubio A, Ordejon P 1999 Phys. Rev. B 59 12678
[44] Abdurahman A, Shukla A, Dolg M 2002 Phys. Rev. B 65 115106
[45] Lang N D, Avouris P H 2000 Phys. Rev. Lett. 84 358
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