《ZnS宽禁带半导体研究》-毕业论文.docVIP

哈尔滨工业大学工学硕士学位论文 - PAGE II - - 宽禁带半导体ZnS物性的第一性原理研究 摘要 硫化锌(ZnS)是一种新型的II-VI族宽禁带电子过剩本征半导体材料，其禁带宽度为3.67eV，具有良好的光致发光性能和电致发光性能。在常温下禁带宽度是3.7eV，具有光传导性好，在可见光和红外范围分散度低等优点。ZnS和基于ZnS的合金在半导体研究领域己经得到了越来越广泛的关注。由于它们具有较宽的直接带隙和很大的激子结合能，在光电器件中具有很好的应用前景。 本文介绍了宽禁带半导体ZnS目前国内外的研究现状及其结构性质和技术上的应用。阐述了密度泛函理论的基本原理，对第一性原理计算的理论基础作了详细的总结，并采用密度泛函理论的广义梯度近似 (GGA)下的平面波赝势法，利用Castep软件计算了闪锌矿结构ZnS晶体的电子结构和光学性质。电子结构如闪锌矿ZnS晶体的能带结构，态密度。光学性质如反射率，吸收光谱，复数折射率，介电函数，光电导谱和损失函数谱。 通过对其能带及结构的研究，可知闪锌矿硫化锌为直接带隙半导体，通过一系列对光学图的分析，可以对闪锌矿ZnS的进一步研究做很好的预测。 关键词 ZnS；宽禁带半导体；第一性原理；闪锌矿结构 First-principles Research on Physical Properties of Wide Bandgap Semiconductor ZnS Abstract Zinc sulfide (ZnS) is a new family of II-VI wide band gap electronic excess intrinsic semiconductor material with good photoluminescence properties and electroluminescent properties. At room temperature band gap is 3.7 eV，and there is good optical transmission in the visible and infrared range and low dispersion. ZnS and ZnS-based alloy in the field of semiconductor research has been paid more and more attention. Because of their wide direct bandgap and large exciton binding energy, the photovoltaic device has a good prospect. This thesis describes the current research status and structure of nature and technical applications on wide band gap semiconductor ZnS. Described the basic principles density functional theory, make a detailed summary for the basis of first principles theoretical calculations, using the density functional theory generalized gradient approximation (GGA) under the plane wave pseudopotential method, calculated using Castep software sphalerite ZnS crystal structure of electronic structure and optical properties. Electronic structures, such as sphalerite ZnS crystal band structure, density of states. Optical properties such as reflectance, absorption spectra, complex refractive index, dielectric function, optical conductivity spectrum and the loss function spectrum. Band and the structure through its research known as zincblende ZnS