The First Principles of the Electronic Structures of Sphalerite ZnSe

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Science & Technology Review ›› 2010, Vol. 28 ›› Issue (24) : 53-56.

Articles

The First Principles of the Electronic Structures of Sphalerite ZnSe

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Abstract

The electronic structure of sphalerite ZnSe was calculated by the method of the Plane Wave Pseudopotential (PWP) of the first priciples with Density Functional Theory (DFT), including crystal lattice constant, energy band structure, density of states and Mulliken population. The calculation results show that ZnSe is a direct-band-gap semiconductor material, with the lower valence band composed of Zn 3d, the top valance band composed of Se 4p, the conduction band mainly from the Zn 4s and the outermost electrons of Se. A weak ionic bond covalent bond exists between Zn and Se atoms with net charges of 0.14e and -0.14e.