MoS_2薄膜电子性质随层数变化的理论研究
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摘要
本文采用基于密度泛函理论的第一性原理方法计算了体相和1-10层3R-MoS_2的几何结构和电子结构。计算获得了体相3R-MoS_2的几何结构参数,与实验值相一致,表明了计算方法和参数设置的可靠性。随后,分别计算了1-10层3R-MoS_2的几何结构和电子性质。可以看到,优化后的结构参数c随层数增加而线性增加;计算得到的带隙值随着层数的增加而呈现出减小趋势,并趋于稳定值。
引文
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[14]杨志鹏,吴顺情,文玉华等.单层二硫化钼光学性质的第一性原理计算[J].厦门大学学报(自然科学版),2014, 53:459-464.
[2] A.C. Ferrari, J.C. Meyer, V. Scardaci, et al. Raman Spectrum of Graphene and Graphene Layers[J]. Physical Review Letters,2006, 97:187401.
[3] S. Stankovich, D.A. Dikin, G.H.B. Dommett, et al. Graphenebased composite materials[J]. Nature, 2006,442:282-286.
[4] A.H.C. Neto, F. Guinea, N.M.R. Peres, et al. The electronic properties of grapheme[J]. Reviews of Modern Physics, 2009,81:109-161.
[5] A. Splendiani, L. Sun, Y.B. Zhang, et al. Emerging Photolum inescence in Monolayer MoS2[J]. Nano Letters, 2010,10:1271-1275.
[6] U. Krishnan, M. Kaur, K. Singh, et al. A synoptic review of MoS2:Synthesis to applications[J]. Superlattices and Microstr uctures, 2019,128:274-297.
[7]陈晓红,伏春平.缺陷对单层MoS_2电子结构的影响[J].原子与分子物理学报,2016, 33:929-933.
[8]邱浩,王欣然.二硫化钼的电子输运与器件[J].南京大学学报(自然科学),2014, 50:280-293.
[9] M. Segall, M. Probert, C. Pickard, et al. First principles met hods using CASTEP[J]. Zeitschrift fuer Kristallographie, 2005,220:567-570.
[10] Z. Wu, R.E. Cohen. More accurate generalized gradient approximation for solids[J]. Phys. Rev. B, 2006,73:235116.
[11] F.P.N. Antunes, V.S. Vaiss, S.R. Tavares, et al. Van der waa Is interactions and the properties of graphite and 2H-, 3R-and1T-MoS_2:A comparative study[J]. Computational Materials Sci ence, 2018,152:146-150
[12] S.S. Coutinho, M.S. Tavares, C.A. Barboza, et al. 3R and 2H polytypes of MoS_2:DFT and DFPT calculations of structural,optoelectronic, vibrational and thermodynamic properties[J].Journal of Physics and Chemistry of Solids, 2017,111:25-33.
[13] R.M.A. Khalil, F. Hussain, A.M.Rana, et al. Comparative study of pol ytype 2H-MoS2 and 3R-MoS2 systems by employing DFT[J]. Physica E, 2019,106:338-345.
[14]杨志鹏,吴顺情,文玉华等.单层二硫化钼光学性质的第一性原理计算[J].厦门大学学报(自然科学版),2014, 53:459-464.