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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.
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Keywords:
- silicene /
- alkali metal /
- first-principles /
- adsorption
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[3] Meng L, Wang Y L, Zhang L Z 2013 Nano Lett. 13 685
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[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
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[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
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[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 物理学报 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 物理学报 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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[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 物理学报 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 物理学报 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 物理学报 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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