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β-C3N4,β-Si3N4和β-Ge3N4的能带结构

段玉华 张开明 谢希德

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β-C3N4,β-Si3N4和β-Ge3N4的能带结构

段玉华, 张开明, 谢希德
cstr: 32037.14.aps.45.512

BAND STRUCTURAL PROPERTIES OF β-C3N4, β-Si3N4 AND β-Ge3N4

DUAN YU-HUA, ZHANG KAI-MING, XIE XI-DE
cstr: 32037.14.aps.45.512
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  • 采用基于密度泛函理论的线性丸盒轨道原子球近似(LMTO-ASA)从头计算方法,研究了β-C3N4,β-Si3N4和β-Ge3N4的能带结构,得到了它们的能隙分别为:4.1751,5.1788和4.0279eV。对于β-C3N4,由于N的部分2p电子占据了非键轨道,禁带宽度较窄;对于β-Si3N4
    The electronic energy bands of a series of β phases of carbon nitride, silicon nitride and germanium nitride have been calculated using a first-principle linear combination of muffin-tin orbital method with the atomic-sphere approximation(LMTO-ASA). The band gaps obtained for the three compounds are 4. 1751,5. 1788 and 4. 0279 eV, respectively. For β-C3N4 ,the nitrogen 2p orbitals plays an important role in the top of valence band(VB) due to its non-bonding. For -β-Si3N4,the silicon 3d orbitals plays an important role both in the VB and in the conduction band(CB). Its band gap is indirect which is in agreement with other calculated results. For β-Ge3N4,the germanium 3d orbitals preserve the characteristics of atomic orbitals and give very little contributions to other VBs and CB. Its 4d empty orbitals play a role analogue to 3d of Si of β-Si3N4. This is the frist theoretical study reported on the electronic structure of β-Ge3N4.
    • 基金项目: 国家自然科学基金
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  • 被引次数: 0
出版历程
  • 收稿日期:  1994-12-19
  • 刊出日期:  1996-03-20

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