<?xml version="1.0" encoding="UTF-8"?><xml><records><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Huang, L.</style></author><author><style face="normal" font="default" size="100%">Lu, N.</style></author><author><style face="normal" font="default" size="100%">Yan, J. A.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author><author><style face="normal" font="default" size="100%">Wang, C. Z.</style></author><author><style face="normal" font="default" size="100%">Ho, K. M.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Size- and strain-dependent electronic structures in H-passivated Si 112 nanowires</style></title><secondary-title><style face="normal" font="default" size="100%">Journal of Physical Chemistry C</style></secondary-title><alt-title><style face="normal" font="default" size="100%">J. Phys. Chem. C</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">FIELD-EFFECT TRANSISTORS</style></keyword><keyword><style  face="normal" font="default" size="100%">NANOSENSORS</style></keyword><keyword><style  face="normal" font="default" size="100%">PSEUDOPOTENTIALS</style></keyword><keyword><style  face="normal" font="default" size="100%">SILICON NANOWIRES</style></keyword><keyword><style  face="normal" font="default" size="100%">TRANSITION</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2008</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Oct</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:000259760100012</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">40</style></number><volume><style face="normal" font="default" size="100%">112</style></volume><pages><style face="normal" font="default" size="100%">15680-15683</style></pages><isbn><style face="normal" font="default" size="100%">1932-7447</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;Using first-principles calculations within density functional theory, we have investigated the electronic properties of H-passivated Si nanowires (SiNWs) oriented along the 112 direction, with the atomic geometries retrieved via global search using genetic algorithm. We show that [112] SiNWs have an indirect band gap in the ultrathin diameter regime, whereas the energy difference between the direct and indirect fundamental band gaps progressively decreases as the wire size increases, indicating that larger [112] SiNWs could have a quasi-direct band gap. We further show that this quasi-direct gap feature can be enhanced when applying uniaxial compressive stress along the wire axis. Moreover, our calculated results also reveal that the electronic band structure is sensitive to the change of the aspect ratio of the cross sections.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:000259760100012</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: 356DYTimes Cited: 8Cited Reference Count: 30Cited References:      LU AJ, 2008, NANOTECHNOLOGY, V9, P35708     Ng MF, 2007, PHYS REV B, V76, DOI 10.1103/PhysRevB.76.155435     Rurali R, 2007, PHYS REV B, V76, DOI 10.1103/PhysRevB.76.113303     Yan JA, 2007, PHYS REV B, V76, DOI 10.1103/PhysRevB.76.115319     Lu N, 2007, J PHYS CHEM C, V111, P7933, DOI 10.1021/jp072519o     Goldberger J, 2006, NANO LETT, V6, P973, DOI 10.1021/nl060166j     Niquet YM, 2006, PHYS REV B, V73, DOI 10.1103/PhysRevB.73.165319     Chan TL, 2006, NANO LETT, V6, P277, DOI 10.1021/nl0522633     LI J, 2006, PHYS REV B, V74, P75333     PONOMAREVA L, 2006, PHYS REV B, V74     VO T, 2006, PHYS REV B, V74, P45116     Koo SM, 2005, NANO LETT, V5, P2519, DOI 10.1021/nl051855i     Migas DB, 2005, J APPL PHYS, V98, DOI 10.1063/1.2039275     RURALI R, 2005, PHYS REV LETT, V94, P26805     Zhao XY, 2004, PHYS REV LETT, V92, DOI 10.1103/PhysRevLett.92.236805     Hahm J, 2004, NANO LETT, V4, P51, DOI 10.1021/nl034853b     Ma DDD, 2003, SCIENCE, V299, P1874, DOI 10.1126/science.1080313     Cui Y, 2003, NANO LETT, V3, P149, DOI 10.1021/nl025875l     Williamson AJ, 2002, PHYS REV LETT, V89, DOI 10.1103/PhysRevLett.89.196803     Cui Y, 2001, SCIENCE, V293, P1289, DOI 10.1126/science.1062711     Cui Y, 2001, SCIENCE, V291, P851, DOI 10.1126/science.291.5505.851     Ho KM, 1998, NATURE, V392, P582     PIMPINELLI A, 1998, PHYS CRYSTAL GROWTH, pCH3     KRESSE G, 1994, J PHYS-CONDENS MAT, V6, P8245, DOI 10.1088/0953-8984/6/40/015     KRESSE G, 1994, PHYS REV B, V49, P14251, DOI 10.1103/PhysRevB.49.14251     KRESSE G, 1994, J COMPUT MAT SCI, V6, P15     DELERUE C, 1993, PHYS REV B, V48, P11024, DOI 10.1103/PhysRevB.48.11024     VANDERBILT D, 1990, PHYS REV B, V41, P7892, DOI 10.1103/PhysRevB.41.7892     HYBERTSEN MS, 1986, PHYS REV B, V34, P5390, DOI 10.1103/PhysRevB.34.5390     MONKHORST HJ, 1976, PHYS REV B, V13, P5188, DOI 10.1103/PhysRevB.13.5188Huang, Li Lu, Ning Yan, Jia-An Chou, M. Y. Wang, Cai-Zhuang Ho, Kai-MingU.S. Department of Energy by Iowa State University[DE-AC02-07CH11358]; National Science Foundation[DMR-02-05328]; Department of Energy[DE-FG02-97ER45632, DE-AC03-76SF00098]; National Energy Research Supercomputing Center (NERSC); San Diego Supercomputer Center (SDSC)Ames Laboratory is operated for the U.S. Department of Energy by Iowa State University under Contract No. DE-AC02-07CH11358. This work was also supported by the National Science Foundation (Grant No. DMR-02-05328) and the Department of Energy (Grant No. DE-FG02-97ER45632 and Computational Materials Science Network). The computation used resources of the National Energy Research Supercomputing Center (NERSC), which is supported by the Department of Energy (Grant No. DE-AC03-76SF00098), and the San Diego Supercomputer Center (SDSC).AMER CHEMICAL SOCWASHINGTON&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">[Huang, L|Lu, N|Wang, CZ|Ho, KM] US DOE, Ames Lab, Ames, IA 50011 USA. [Huang, L|Yan, JA|Chou, MY] Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA. [Lu, N|Wang, CZ|Ho, KM] Iowa State Univ, Dept Phys, Ames, IA 50011 USA.Huang, L (reprint author), US DOE, Ames Lab, Ames, IA 50011 USA</style></auth-address></record></records></xml>