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ÌâÄ¿: First-Principles Study of the Electronic Properties of B/N Atom Doped Silicene Nanoribbons ÆÚ¿¯: The Journal of Physical Chemistry C ¾íÆÚºÅ: 117 (26£© Ò³Âë: 13620¨C13626 ×÷Õß: Hang-Xing Luan , Chang-Wen Zhang , Fu-Bao Zheng , and Pei-Ji Wang ÌâÄ¿: Novel electronic and magnetic properties in AlN nanoribbons: First-principles prediction ÆÚ¿¯: Europhysics Letters ¾íÆÚºÅ: 103 (3£© Ò³Âë: 37009 ×÷Õß: Hang-Xing Luan, Chang-Wen Zhang1 and Shi-Shen Yan |
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baiyuefei
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1. http://apps.webofknowledge.com/f ... age=1&doc=1 First-Principles Study of the Electronic Properties of B/N Atom Doped Silicene Nanoribbons ×÷Õß: Luan, HX (Luan, Hang-Xing)[ 1 ] ; Zhang, CW (Zhang, Chang-Wen)[ 1 ] ; Zheng, FB (Zheng, Fu-Bao)[ 1 ] ; Wang, PJ (Wang, Pei-Ji)[ 1 ] À´Ô´³ö°æÎï: JOURNAL OF PHYSICAL CHEMISTRY C ¾í:117 ÆÚ:26 Ò³:13620-13626 DOI:10.1021/jp4005357 ³ö°æÄê:JUL 4 2013 ±»ÒýƵ´Î: 0 (À´×Ô Web of Science) ÒýÓõIJο¼ÎÄÏ×: 37 [ ²é¿´ Related Records ] ÒýÖ¤¹ØÏµÍ¼ ÕªÒª: On the basis of first-principles calculations, we study the geometric, electronic, and magnetic properties of silicene nanoribbons (SiNRs) doped by the boron/nitrogen (B/N) bonded pair at different sites. Total energies analysis indicate that the B/N pair tends to be doped at the edge of SiNRs and that the B/N pair doping in the armchair SiNRs (ASiNRs) is easier to carry out than the unbonded B/N pair doping in ASiNRs. Different from the metallic states associated with the singly substituted N or B atom at the edge in ASiNRs, the B/N bonded pair doping results in a semiconducting character, where the energy gap of ASINR can be adjusted, dependent on the B/N pair doping sites in ASiNR. For zigzag SiNRs (ZSiNRs), the introduction of the B/N pair results in a transition from nonmagnetic to spin-polarized states, which is attributed to the perturbation of pi and pi states localized at the doped ZSiNR edge. More importantly, the marvelous spin gapless semiconductor character with 100% spin polarized currents around the Fermi level has been obtaind, when the substitutional B/N pair located at the edge or subedge sites in ZSiNIts. These findings present a possible avenue for energy band and magnetism engineering in SiNR and benefit the design of silicene-based electronic devices. Èë²ØºÅ:WOS:000321542000032 ÎÄÏ×ÀàÐÍ: Article ÓïÖÖ: English KeyWords Plus: TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; MAGNETIC-PROPERTIES; GRAPHENE; SEMICONDUCTORS; HYDROGENATION ͨѶ×÷ÕßµØÖ·: Zhang, CW (ͨѶ×÷Õß) Univ Jinan, Sch Phys & Technol, Jinan 250022, Shandong, Peoples R China. µØÖ·: [ 1 ] Univ Jinan, Sch Phys & Technol, Jinan 250022, Shandong, Peoples R China µç×ÓÓʼþµØÖ·: zhchwsd@163.com »ù½ð×ÊÖúÖÂл: »ù½ð×ÊÖú»ú¹¹ ÊÚȨºÅ National Natural Science Foundation of China 61076088 11274143 60471042 Technological Development Program in Shandong Province Education Department J10LA16 [ÏÔʾ»ù½ð×ÊÖúÐÅÏ¢] ³ö°æÉÌ:AMER CHEMICAL SOC, 1155 16TH ST, NW, WASHINGTON, DC 20036 USA Web of Science Àà±ð: Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary Ñо¿·½Ïò: Chemistry; Science & Technology - Other Topics; Materials Science IDS ºÅ:179SQ ISSN:1932-7447 |
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baiyuefei
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lhxxuevasp: ½ð±Ò+10 2013-09-13 16:57:46
oven1986: ¼ìË÷EPI+1, ¸ÐлÄãµÄÓ¦Öú£¡ 2013-09-13 17:15:57
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