硅烯饱和吸附碱金属原子的第一性原理研究

黄艳平; 袁健美; 郭刚; 毛宇亮

doi:10.7498/aps.64.013101

摘要

基于密度泛函理论的第一性原理计算, 研究了硅烯饱和吸附碱金属元素原子的稳定性、微观几何结构和电子性质, 并与纯硅烯及其饱和氢化结构进行了对比分析. 研究发现复合物SiX(X=Li, Na, K, Rb)的形成能都是负的, 相对于纯硅烯来说可以稳定存在. Bader电荷分析表明, 电荷从碱金属原子转移至硅原子. 从成键方式来看, 硅烯与氢原子形成共价键, 而与碱金属原子之间形成的键主要是离子性成键, 但还存在部分共价关联成分. 能带计算表明, 锂原子饱和吸附在硅烯形成的复合物SiLi是直接带隙的半导体, 带隙大小为0.34 eV. 其他碱金属饱和吸附在硅烯上形成的复合物都表现为金属性.

关键词:

硅烯 /
碱金属 /
第一性原理 /
吸附

Abstract

Based on density functional first-principles calculations, we study the stability, micro-geometry, and electronic properties of alkali metal atoms adsorbed on silicene, and perform the comparison between pure and hydrogen-saturated silicenes. We found that all the formation energies of SiX(X=Li, Na, K and Rb) are negative, indicating that the relative structural stability of these new compounds is higher than silicene. Bader charge analysis shows that electric charge is transferred from Si atoms to H atoms in SiH compound, but in SiX the direction of charge transfer is opposite, i.e., the charge is transferred from alkali metal atoms to Si atoms. From the viewpoint of chemical bonding, it can be regarded that valence bond is formed between Si atoms and H atoms, and the bonds between Si and alkali metal atoms are mainly ionic, but there exists covalent contribution. From the band structure calculations, it is also found that the new type compound SiLi is a semiconductor with a direct band gap of 0.34 eV; however, all the other compounds of SiX(X=Na, K and Rb) exhibit metallic property.

Keywords:

作者及机构信息

1.
湘潭大学材料与光电物理学院, 微纳能源材料与器件湖南省重点实验室, 湘潭 411105;

2.
湘潭大学数学与计算科学学院, 科学工程计算与数值仿真湖南省重点实验室, 湘潭 411105;

3.
浙江大学硅材料国家重点实验室, 杭州 310027

基金项目: 国家自然科学基金(批准号: 11374251, 11471280, 11101346)、湖南省教育厅科学研究基金(批准号: 12K046, YB2011B029)和湖南省自然科学基金(批准号: 12JJ9002)资助的课题.

Authors and contacts

1.
Faculty of Materials, Optoelectronic and Physics, Hunan Key Laboratory for Micro-Nano Energy Materials and Devices, Xiangtan University, Xiangtan 411105, China;

2.
Faculty of Mathematics and Computational Science, Hunan Key Laboratory for Computation and Simulation in Science and Engineering, Xiangtan University, Xiangtan 411105, China;

3.
State Key Lab of Silicon Materials, Zhejiang University, Hangzhou 310027, China

Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 11374251, 11471280, 11101346)，by the Scientific Research Foundation of the Education Bureau of Hunan Province, China (Grant Nos. 12K046, YB2011B029), and the Hunan Provincial Natural Science Foundation of China (Grant No. 12JJ9002).

参考文献

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[23]	Gao N, Zheng W T, Jiang Q 2012 Phys. Chem. Chem. Phys 14 257
[24]	Lin X Q, Ni J 2012 Phys. Rev. B 86 075440
[25]	Sahin H, Peeters F M 2013 Phys. Rev. B 87 085423
[26]	Ni Z Y, Zhong H X, Jiang X H, Quhe R G, Luo G F, Wang Y Y, Ye M, Yang J B, Shi J J, Lu J 2014 Nanoscale 6 7609
[27]	Lei T M, Wu S B, Zhang Y M, Guo H, Chen D L, Zhang Z Y 2014 Acta Phys. Sin. 63 067301 (in Chinese) [雷天民, 吴胜宝, 张玉明, 郭辉, 陈德林, 张志勇 2014 63 067301]
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[29]	Tang Y N, Yang Z X, Dai X Q 2011 J. Chem. Phys 135 224704
[30]	Perdew J P, Wang Y 1992 Phys. Rev. B 45 13244
[31]	Kresse G, Joubert D 1999 Phys. Rev. B 59 1758
[32]	Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[33]	Clotet A, Ricart J M, Rubio J, Illas F 1995 Phys. Rev. B 51 1581
[34]	Savchenko A 2009 Science 323 589

施引文献

[1]	Guzman-Verri G G, Voon L C L Y 2007 Phys. Rev. B 76 075131
[2]	Lalmi B, Oughaddou H, Enriquez H 2010 Appl. Phys. Lett. 97 223109
[3]	Meng L, Wang Y L, Zhang L Z 2013 Nano Lett. 13 685
[4]	Fleurence A, Friedlein R, Ozaki T 2012 Phys. Rev. Lett. 108 245501
[5]	Feng B J, Ding Z J, Meng S, Yao Y G, He X Y, Cheng P, Chen L, Wu K H 2012 Nano Lett. 12 3507
[6]	Cahangirov S, Topsakal M, Akturk E 2009 Phys. Rev. Lett. 102 236804
[7]	Chen L, Wu K H 2013 Acta Phys. Sin. 42 9 (in Chinese) [陈岚, 吴克辉 2013 42 9]
[8]	Liu C C, Jiang H, Yao Y G 2011 Phys. Rev. B 84 195430
[9]	Liu C C, Feng W X, Yao Y G 2011 Phys. Rev. Lett. 107 076802
[10]	Rowlands D A, Zhang Y Z 2014 Chin. Phys. B 23 037101
[11]	Quhe R G, Fei R X, Liu Q H, Zheng J X, Li H, Xu C Y, Ni Z Y, Wang Y Y, Yu D P, Gao Z X, Lu J ???? Sci. Rep. 2 853
[12]	Ni Z Y, Liu Q H, Tang K C, Zheng J X, Zhou J, Qin R, Gao Z X, Yu D P, Lu J 2012 Nano Lett. 12 113
[13]	Drummond N D, Zólyomi V, Fal'ko V I 2012 Phys. Rev. B 85 075423
[14]	Lew Yan Voon L C, Sandberg E, Aga R S, Farajian A A 2010 Appl. Phys. Lett. 97 163114
[15]	Osborn T H, Farajian A A, Pupysheva O V, Aga R S, Lew Yan Voon L C 2011 Chem. Phys. Lett. 511 101
[16]	Houssa M, Scalise E, Sankaran K, Pourtois G, Afanas'ev V V, Stesmans A 2011 Appl. Phys. Lett. 98 223107
[17]	Ding Y, Wang Y L 2012 Appl. Phys. Lett. 100 083102
[18]	Huang B, Xiang H J, Wei S H 2013 Phys. Rev. Lett. 111 145502
[19]	Wang S K, Tian H Y, Yang Y H, Wang J 2014 Chin. Phys. B 23 017203
[20]	Zhang C W, Yan S S 2012 J. Phys. Chem. C 116 4163
[21]	Sivek J, Sahin H, Partoens B, Peeters F M 2013 Phys. Rev. B 87 085444
[22]	Liu Y, Liang P, Shu H B, Cao D, Dong Q M, Wang L 2014 Chin. Phys. B 23 067304
[23]	Gao N, Zheng W T, Jiang Q 2012 Phys. Chem. Chem. Phys 14 257
[24]	Lin X Q, Ni J 2012 Phys. Rev. B 86 075440
[25]	Sahin H, Peeters F M 2013 Phys. Rev. B 87 085423
[26]	Ni Z Y, Zhong H X, Jiang X H, Quhe R G, Luo G F, Wang Y Y, Ye M, Yang J B, Shi J J, Lu J 2014 Nanoscale 6 7609
[27]	Lei T M, Wu S B, Zhang Y M, Guo H, Chen D L, Zhang Z Y 2014 Acta Phys. Sin. 63 067301 (in Chinese) [雷天民, 吴胜宝, 张玉明, 郭辉, 陈德林, 张志勇 2014 63 067301]
[28]	Zhang Z H, Zhou T G, Zuo X 2013 Acta Phys. Sin. 62 083102 (in Chinese) [张召富, 周铁戈, 左旭 2013 62 083102]
[29]	Tang Y N, Yang Z X, Dai X Q 2011 J. Chem. Phys 135 224704
[30]	Perdew J P, Wang Y 1992 Phys. Rev. B 45 13244
[31]	Kresse G, Joubert D 1999 Phys. Rev. B 59 1758
[32]	Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[33]	Clotet A, Ricart J M, Rubio J, Illas F 1995 Phys. Rev. B 51 1581
[34]	Savchenko A 2009 Science 323 589

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