采用基于密度泛函理论的第一性原理赝势平面波方法,对不同Ti含量的MgxTi(1-x)H2(x=0.25,0.5,0.75,0.875)体系的电子结构进行研究,并预测其光学性质.电子态密度计算结果表明:在MgH2中加入Ti原子,使MgTi(1-x)H2体系呈现金属特性,这源于Ti诱导费米能级处电子密度增加和费米能级附近能隙消失.电荷密度分析进一步得到了Ti-H原子间形成比Mg-H原子间更强的共价键的成键本质.光学性质预测结果表明,MgxTi(1-x)H2体系中Ti含量对其可见光能量附近的光学性质存在重要影响,较低Ti含量(如Mg0.875Ti0.125H2)不利于提高其可见光的吸收能力,而较高Ti含量(如Mg0.25Ti0.75H2)则对可见光的反射较高.计算结果为制备具有优良的太阳光吸收能力和光电转化效率的Mg-Ti-H 光电材料提供了理论依据.
参考文献
| [1] | Niessen R A H;Notten P H L .[J].Electrochemical and Solid State Letters,2005,10:A534. |
| [2] | Vermeulen P;Niessen R A H;Notten P H L .[J].Electrochemistry Communications,2006,8:27. |
| [3] | Baldi A;Borsa D;Schreuders H et al.[J].International Journal of Hydrogen Energy,2008,33:3188. |
| [4] | Borsa D M;Baldi A;Pasturel M et al.[J].Applied Physics Letters,2006,88:241910. |
| [5] | Baldi A;Gremaud R;Borsa D M et al.[J].International Journal of Hydrogen Energy,2009,34:1450. |
| [6] | Slaman M;Dam B;Pasturel M et al.[J].Sensors and Actuators B:Chemical,2007,123:538. |
| [7] | van Setten M J;Süleyman E;Brocks G et al.[J].Physical Review B,2009,79:125117. |
| [8] | Süleyman Er;van Setten M J;de Wijs G A et al.[J].Journal of Physics:Condensed Matter,2010,22:074208. |
| [9] | 杜晓明,李武会,黄勇,吴尔冬.Mg-Ti-H 体系晶体结构与相稳定性的第一性原理计算[J].物理化学学报,2011(12):2793-2798. |
| [10] | Ronnebro E;Kyoi D;Kitano A et al.[J].Journal of Alloys and Compounds,2005,404:68. |
| [11] | Giannozzi P .[OL].http://www.quantum-espresso.org,2010. |
| [12] | Vanderbih D .[J].Physical Review B:Condensed Matter,1990,41:7892. |
| [13] | Perdew J P;Chevary J A;Vosko S H et al.[J].Physical Review B:Condensed Matter,1992,46:6671. |
| [14] | 沈学础.半导体光谱和光学性质[M].北京:科学出版社,1992:76. |
| [15] | Isidorsson J;Giebels I;Arwin H et al.[J].Physical Review B:Condensed Matter,2003,68:115112. |
| [16] | van Setten M J;Popa V A;Brocks G .[J].Physical Review B:Condensed Matter,2007,75:035204. |
| [17] | Imai Y;Mukaida M;Tsunoda T .[J].Intermetallics,2000,8:381. |
| [18] | Xiao, XB;Zhang, WB;Yu, WY;Wang, N;Tang, BY .Energetics and electronic properties of Mg7TMH16 (TM = Sc, Ti, V, Y, Zr, Nb): An ab initio study[J].Physica, B. Condensed Matter,2009(16):2234-2240. |
| [19] | Borsa D M;Gremaud R;Baldi A et al.[J].Physical Review B:Condensed Matter,2007,75:205408. |
上一张
下一张
上一张
下一张
计量
- 下载量()
- 访问量()
文章评分
- 您的评分：
-
10%
-
20%
-
30%
-
40%
-
50%