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论文类型：期刊论文

发表时间：2012-06-01

发表刊物：4th International Symposium on Functional Materials (ISFM)

收录刊物：SCIE、EI、CPCI-S

卷号：5

期号：2

ISSN号：1793-6047

关键字：Band gap; electronegativity; semiconductors

摘要：We have developed empirical equations to quantitatively calculate the band gap values of binary A(N)B(8-N) and ternary ABC(2) chalcopyrite semiconductors from the general viewpoint of chemical bonding processes upon electronegativity (EN). It is found that the band gap of crystal materials is essentially determined by the binding energy of chemical bonds to the bonding electrons, which can be effectively described by the average attractive abilities of two bonded atoms to their valence electrons and the delocalization degree of the valence electrons. The calculated band gap values of a large number of compounds can agree well with the available experimental data. This work provides us an efficient approach to quantitatively predict the band gap values of inorganic crystal materials on the basis of fundamental atom parameters such as EN, atomic radius, etc.