采用密度泛函理论基础上的平面波超软赝势第一性原理计算的方法研究了纤锌矿结构热电氧化物ZnO的电子结构和热学性能.电子结构计算结果表明,纤锌矿结构的ZnO存在着约1.0eV的直接带隙,价带中的载流子有效质量较大,导带中的载流子有效质量较小;靠近价带顶的能带中的电子主要为p态电子,靠近导带底的能带中的电子主要为p,d态电子.体系分态密度计算结果表明,费米能级附近的能带主要由Znp,Znd和Op态电子构成,且Znp和Op态电子之间存在着很强的杂化作用.声子态密度及分布计算结果表明,体系晶格振动频率主要集中在3～10THz和10～ 12THz范围之内,其中振动频率约为11THz的振动模式在体系中数量较多,主要为光学波声子.热电性能理论分析结果表明,ZnO基热电氧化物应该具有较高的Seebeck系数和热电性能.
参考文献
| [1] | Terasaki I.;Uchinokura K.;Sasago Y. .LARGE THERMOELECTRIC POWER IN NACO2O4 SINGLE CRYSTALS[J].Physical Review.B.Condensed Matter,1997(20):12685-12687. |
| [2] | Ozgur U;Alivov YI;Liu C;Teke A;Reshchikov MA;Dogan S;Avrutin V;Cho SJ;Morkoc H .A comprehensive review of ZnO materials and devices - art. no. 041301[J].Journal of Applied Physics,2005(4):41301-0. |
| [3] | Pei, J.;Chen, G.;Zhou, N.;Lu, D.Q.;Xiao, F. .High temperature transport and thermoelectric properties of Ca _(3-x)Er_xCo_4O_(9δ)[J].Physica, B. Condensed Matter,2011(3):571-574. |
| [4] | Cong BT;Tsuji T;Thao PX;Thanh PQ;Yamamura Y .High-temperature thermoelectric properties of Ca1-xPrxMnO3-delta (0 <= x < 1)[J].Physica, B. Condensed Matter,2004(1/4):18-23. |
| [5] | Wang, Y;Sui, Y;Ren, P;Wang, L;Wang, XJ;Su, WH;Fan, HJ .Correlation between the Structural Distortions and Thermoelectric Characteristics in La(1-x)A(x)CoO(3) (A = Ca and Sr)[J].Inorganic Chemistry,2010(7):3216-3223. |
| [6] | Wang, V.;Ma, D.;Jia, W.;Ji, W. .Structural and electronic properties of hexagonal ZnO: A hybrid functional study[J].Solid State Communications,2012(22):2045-2048. |
| [7] | Ohtaki M.;Eguchi K.;Arai H.;Tsubota T. .HIGH-TEMPERATURE THERMOELECTRIC PROPERTIES OF (ZN1-XALX)O[J].Journal of Applied Physics,1996(3):1816-1818. |
| [8] | Zhang, F.P.;Zhang, X.;Lu, Q.M.;Zhang, J.X.;Liu, Y.Q.;Fan, R.F.;Zhang, G.Z. .Doping induced electronic structure and estimated thermoelectric properties of CaMnO_3 system[J].Physica, B. Condensed Matter,2011(6/7):1258-1262. |
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%