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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
4Â¥2013-09-13 16:42:56
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