| First Principle Calculation for the Electronic Bands and Absorption of CdTe_（1-x）Sb_x |
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| 作者姓名： | WANG Long HUANG Zheng MA Huan-feng QIANG Wei-rong PAN Min |
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| 作者单位： | WANG Long,HUANG Zheng,MA Huan-feng,QIANG Wei-rong(School of Physical Science and Technology, Southwest Jiaotong University, Chengdu 610031, China);PAN Min(Superconductivity R&D Center SRDC, Southwest Jiaotong University, Chengdu 610031, China) |
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| 摘 要： |
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| 关 键 词： | 电子态密度 吸收原理 计算 晶格参数 密度泛函理论 锑原子 碲化镉 近似方法 |
First Principle Calculation for the Electronic Bands and Absorption of CdTe1-xSbx |
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| WANG Long,HUANG Zheng,MA Huan-feng,QIANG Wei-rong,PAN Min.First Principle Calculation for the Electronic Bands and Absorption of CdTe1-xSbx[J].Journal of Southwest Jiaotong University,2010,18(4):340-345. |
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| Authors: | WANG Long HUANG Zheng MA Huan-feng QIANG Wei-rong PAN Min |
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| Abstract: | The lattice parameters for the derivatives of cadmium telluride, CdTe1-xSbx, with the zinc blend crystal structure are calculated using the generalized gradient approximation method; which is based on the density functional theory (DFT). The effects of antimony (Sb) on the lattices, electric bands, electronic state density, absorption spectroscopy, and band gap between the valence band maximum (VBM) and the conduction band minimum (CBM) of CdTe1-xSbx are discussed. The results show that the antimonic atoms in the lattice are advantageous in promoting the hole concentration and conductivities of CdTe1-xSbx. The increase of the Sb content in CdTe1-xSbx reduces the interaction among Cd, Te, and Sb; resulting in a decreased binding energy within CdTe1-xSbx as well as an increase in the electronic gap. Also discussed are the mechanics for the lattice phase change of CdTe1-xSbx at x=0.5. |
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| Keywords: | CdTe1-xSbx DFT Electric band Absorption Spectroscopy |
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