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With the density of function with pesudopotentional and plane-wave method, we study the strain effect on band structure of multi-layered BN film. It is found that the band gap of BN film decreases linearly with the increase of tensile strain, and the slope of the band gap-strain curve is independent of the BN stacking and the number of the BN layers, indicating that the band structure of BN film is determined by the interlayer interaction rather than the intralayer interaction.
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Keywords:
- first-principles /
- hexagonal boron nitride /
- modulating band gap /
- strain
[1] Curl R F 1997 Rev. Mod. Phys. 69 691
[2] Ren Z, Huang Z, Xu J, Wang J, Bush P, Siegal M, Provencio P 1998 Science 282 1105
[3] Mattsson A E, Schultz P A, Desjarlais M P, Mattsson T R, Leung K 2005 Model. Simul. Mate. SC. 13 1
[4] Novoselov K, Geim A, Morozov S, Jiang D, Zhang Y, Dubonos S, Grigorieva I, Firsov A 2004 Science 306 666
[5] Fujishima A 1972 Nature 238 37
[6] Mak K F, Shan J, Heinz T F 2011 Phys. Rev. Lett. 106 046401
[7] Zhu W, Qiu X, Iancu V, Chen X Q, Pan H, Wang W, Dimitrijevic N M, Rajh T, Meyer H M, Paranthaman M P 2009 Phys. Rev. Lett. 103 226401
[8] Hu L H, Dai S Y, Wang K J 2005 Acta Phys. Sin. 54 1914 (in Chinese) [胡林华, 戴松元, 王孔嘉 2005 54 1914]
[9] Ding Z, Lu G, Greenfield P 2000 J. Phys. Chem. B 104 4815
[10] Zhang Z D, Hou Q Y, Li C, Zhao C W 2012 Acta Phys. Sin. 61 117102 (in Chinese) [张振铎, 侯清玉, 李聪, 赵春旺 2012 61 117102]
[11] O'regan B, Gratzel M 1991 Nature 353 737
[12] Shah S, Li W, Huang C P, Jung O, Ni C 2002 P. Natl. Acad. Sci. USA. 99 6482
[13] Peng L P, Xia Z C, Yang C Q 2012 Acta Phys. Sin. 61 127104 (in Chinese) [彭丽萍, 夏正才, 杨昌权 2012 61 127104]
[14] Li C, Hou Q Y, Zhang Z D, Zhao C W, Zhang B 2012 Acta Phys. Sin. 61 167103 (in Chinese) [李聪, 侯清玉, 张振铎, 赵春旺, 张冰 2012 61 167103]
[15] Hara M, Kondo T, Komoda M, Ikeda S, Kondo J N, Domen K, Shinohara K, Tanaka A 1998 Chem. Commun. 3 357
[16] Wang P, Liu Z, Lin F, Zhou G, Wu J, Duan W, Gu B L, Zhang S 2010 Phys. Rev. B 82 193103
[17] Pan C C, Wu J 2006 Mater. Chem. Phys. 100 102
[18] Novoselov K, Jiang D, Schedin F, Booth T, Khotkevich V, Morozov S, Geim A 2005 P. Natl. Acad. Sci. USA. 102 10451
[19] Meyer J C, Chuvilin A, Algara-Siller G, Biskupek J, Kaiser U 2009 Nano. Lett. 9 2683
[20] Gao R, Yin L, Wang C, Qi Y, Lun N, Zhang L, Liu Y X, Kang L, Wang X 2009 J. Phys. Chem. C 113 15160
[21] Han W Q, Wu L, Zhu Y, Watanabe K, Taniguchi T 2008 Appl. Phys. Lett. 93 223103
[22] Thiel S, Hammerl G, Schmehl A, Schneider C W, Mannhart J 2006 Science 313 1942
[23] Hwang H Y 2006 Science 313 1895
[24] Caviglia A, Gariglio S, Reyren N, Jaccard D, Schneider T, Gabay M, Thiel S, Hammerl G, Mannhart J, Triscone J M 2008 Nature 456 624
[25] Becke A D 1988 Phys. Rev. A 38 3098
[26] Perdew J P, Wang Y 1992 Phys. Rev. B 46 12947
-
[1] Curl R F 1997 Rev. Mod. Phys. 69 691
[2] Ren Z, Huang Z, Xu J, Wang J, Bush P, Siegal M, Provencio P 1998 Science 282 1105
[3] Mattsson A E, Schultz P A, Desjarlais M P, Mattsson T R, Leung K 2005 Model. Simul. Mate. SC. 13 1
[4] Novoselov K, Geim A, Morozov S, Jiang D, Zhang Y, Dubonos S, Grigorieva I, Firsov A 2004 Science 306 666
[5] Fujishima A 1972 Nature 238 37
[6] Mak K F, Shan J, Heinz T F 2011 Phys. Rev. Lett. 106 046401
[7] Zhu W, Qiu X, Iancu V, Chen X Q, Pan H, Wang W, Dimitrijevic N M, Rajh T, Meyer H M, Paranthaman M P 2009 Phys. Rev. Lett. 103 226401
[8] Hu L H, Dai S Y, Wang K J 2005 Acta Phys. Sin. 54 1914 (in Chinese) [胡林华, 戴松元, 王孔嘉 2005 54 1914]
[9] Ding Z, Lu G, Greenfield P 2000 J. Phys. Chem. B 104 4815
[10] Zhang Z D, Hou Q Y, Li C, Zhao C W 2012 Acta Phys. Sin. 61 117102 (in Chinese) [张振铎, 侯清玉, 李聪, 赵春旺 2012 61 117102]
[11] O'regan B, Gratzel M 1991 Nature 353 737
[12] Shah S, Li W, Huang C P, Jung O, Ni C 2002 P. Natl. Acad. Sci. USA. 99 6482
[13] Peng L P, Xia Z C, Yang C Q 2012 Acta Phys. Sin. 61 127104 (in Chinese) [彭丽萍, 夏正才, 杨昌权 2012 61 127104]
[14] Li C, Hou Q Y, Zhang Z D, Zhao C W, Zhang B 2012 Acta Phys. Sin. 61 167103 (in Chinese) [李聪, 侯清玉, 张振铎, 赵春旺, 张冰 2012 61 167103]
[15] Hara M, Kondo T, Komoda M, Ikeda S, Kondo J N, Domen K, Shinohara K, Tanaka A 1998 Chem. Commun. 3 357
[16] Wang P, Liu Z, Lin F, Zhou G, Wu J, Duan W, Gu B L, Zhang S 2010 Phys. Rev. B 82 193103
[17] Pan C C, Wu J 2006 Mater. Chem. Phys. 100 102
[18] Novoselov K, Jiang D, Schedin F, Booth T, Khotkevich V, Morozov S, Geim A 2005 P. Natl. Acad. Sci. USA. 102 10451
[19] Meyer J C, Chuvilin A, Algara-Siller G, Biskupek J, Kaiser U 2009 Nano. Lett. 9 2683
[20] Gao R, Yin L, Wang C, Qi Y, Lun N, Zhang L, Liu Y X, Kang L, Wang X 2009 J. Phys. Chem. C 113 15160
[21] Han W Q, Wu L, Zhu Y, Watanabe K, Taniguchi T 2008 Appl. Phys. Lett. 93 223103
[22] Thiel S, Hammerl G, Schmehl A, Schneider C W, Mannhart J 2006 Science 313 1942
[23] Hwang H Y 2006 Science 313 1895
[24] Caviglia A, Gariglio S, Reyren N, Jaccard D, Schneider T, Gabay M, Thiel S, Hammerl G, Mannhart J, Triscone J M 2008 Nature 456 624
[25] Becke A D 1988 Phys. Rev. A 38 3098
[26] Perdew J P, Wang Y 1992 Phys. Rev. B 46 12947
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