采用基于密度泛函理论(DFT)的第一性原理方法,在广义梯度近似(GGA)框架下,研究了纯净闪锌矿 ZnS-B3和 Na 掺杂 ZnS 后的晶体结构、电子结构和光学性质.详细分析了不同 Na 掺杂浓度对 ZnS的晶格常数、电子态密度和能带结构的影响,讨论了费米能级附近的电子组态对 ZnS 光学性质的影响.结果表明,掺杂 Na 对 ZnS 光学性能有极大的影响,当Na 离子掺杂浓度为6.25%(原子分数)时,表现出较好的综合光学性质;当掺杂浓度为12.5%(原子分数)时,体系有效负电荷离子浓度增加,S3p 态穿过费米能面,引起 S3p 态电子产生跃迁,在低能量红外区域产生新介电峰,引起光吸收,降低了 ZnS 材料的透红外性能.理论预测结果与文献报道的实验结果相吻合.
The crystal structures,electronic structures and optical properties of Na doping zincblende (ZnS-B3) system (Zn(1 -x )Nax S (x =0,0.0625,0.125))were calculated by using first-principles calculation based on the density functional theory (DFT)within the framework of generalized gradient approximation (GGA).The equilibrium lattice constant,electronic structure including the density of state and band structure of Zn(1 -x ) Nax S (x =0,0.0625,0.125 )were discussed in detail.The effects of the electron configuration around Fermi level on optical properties of Na doped-ZnS materials were analysized theoretically.The calculated results re-vealed that Na doping played an important role in the optical properties of ZnS-B3.The Na2 S doped-ZnS materi-als showed good comprehensive optical properties when the doping concentration of Na+ ion was at 6.25at%, while the concentration of effective negative charge increases when the doping concentration of Na+ ion was at 12.50at%,and the S3p electron stateed cross the Fermi-level and transited to high energy level.New dielectric peak presented in infrared spectra with low energy level and increased the light absorption coefficient,thus de-creased the transmission coefficient of ZnS materials.Present calculated results agree considerably with the ex-periment results in available literatures.
参考文献
[1] | Blodgett D W;Thomas M E;Hahn D V.Long wave infrared absorption and scatter properties of ZnS and ZnSe[A].Orlando,2003 |
[2] | Tsuzuki T;Ding J;McCormick P G .Mechanochemical synthesis of ultrafine zinc sulfide particles[J].Physica B:Condensed Matter,1997,239(3-4):378-387. |
[3] | 朱时珍,马红丽,章向华,徐强.透明陶瓷用纳米ZnS粉的制备及压烧结[J].稀有金属材料与工程,2008(z2):256-260. |
[4] | 赵宗彦,柳清菊,朱忠其,张瑾,刘强.非金属阳离子掺杂锐钛矿相TiO2的第一性原理研究[J].功能材料,2008(06):953-956. |
[5] | 侯清玉,张振铎,李聪.Sm掺杂对锐钛矿TiO2电子寿命和红移影响的第一原理研究[J].功能材料,2012(19):2599-2604. |
[6] | 龚昌杰,高攀,柳清菊.Pt掺杂锐钛矿相TiO2光催化剂的微观机理研究[J].功能材料,2011(06):1123-1126. |
[7] | 霍萌,符春林,郭倩,廖欢,邓小玲,张朝阳.锆钛酸钡(BZT)电子结构的第一性原理研究[J].功能材料,2011(05):877-879. |
[8] | 张淑华,柳福提,程晓洪.闪锌矿型ZnS的电子结构与热力学性质的研究[J].西南民族大学学报(自然科学版),2011(02):275-279. |
[9] | 张朝晖.计算机在材料科学与工程中的应用[M].长沙:中南大学出版社,2008 |
[10] | Perdew J P;Burke K;Emzerhof M .Generalized gradi-ent approximation made simple[J].Physical Review Letters,1996,77(18):3865-3866. |
[11] | Monkhorst H J;Pack J D .Special points for Brillouin-Zone intergrations[J].Physical Review B,1976,13(12):5188-5190. |
[12] | Vanderbilt D .Soft self-consistent pseudopotentials in ageneralized eigenvalue formalism[J].Physical Review B,1990,41(11):7892-7894. |
[13] | 黄昆;韩汝琦.固体物理学[M].北京:高等教育出版社,1988 |
[14] | 沈学础.半导体光谱和光学性质[M].北京:科学出版社,1992 |
[15] | Ding JX;Zapien JA;Chen WW;Lifshitz Y;Lee ST;Meng XM .Lasing in ZnS nanowires grown on anodic aluminum oxide templates[J].Applied physics letters,2004(12):2361-2363. |
[16] | 郝军华 .高压下结构相变的计算研究[D].南开大学,2009. |
[17] | Xie H Q;Zeng Y;Huang W Q et al.First-principles study on electronic and optical properties of La-doped ZnS thin films prepared by chemical bath deposition[J].Chinese Physics Letters,2011,28(2):027806-027809. |
[18] | 张金奎,邓胜华,金慧,刘悦林.ZnO电子结构和p型传导特性的第一性原理研究[J].物理学报,2007(09):5371-5375. |
[19] | 崔冬萌,谢泉,陈茜,赵凤娟,李旭珍.Si基外延Ru_2Si_3电子结构及光学性质研究[J].物理学报,2010(03):2027-2032. |
[20] | 潘磊,卢铁城,苏锐,王跃忠,齐建起,付佳,张燚,贺端威.γ-AlON晶体电子结构和光学性质研究[J].物理学报,2012(02):377-382. |
[21] | 李建华,曾祥华,季正华,胡益培,陈宝,范玉佩.ZnS掺Ag与Zn空位缺陷的电子结构和光学性质[J].物理学报,2011(05):607-613. |
[22] | 冯晶,肖冰,陈敬超.CuInSe2电子结构与光学性质的第一性原理计算[J].物理学报,2007(10):5990-5995. |
[23] | 熊远鹏,吴波,温翠莲,王敏,黄超然,刘海龙.透红外晶体材料的研究现状[J].红外,2012(11):1-7,26. |
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