Please use this identifier to cite or link to this item: http://scholarbank.nus.edu.sg/handle/10635/14201
Title: First principles calculations of structural and electronic properties of C3N4-nPn (n=0, 1, 2, 3, 4)
Authors: DING FENG
Keywords: first principles calculation, total energy, bulk modulus, band gap, bond length, bond angle
Issue Date: 14-Aug-2004
Source: DING FENG (2004-08-14). First principles calculations of structural and electronic properties of C3N4-nPn (n=0, 1, 2, 3, 4). ScholarBank@NUS Repository.
Abstract: First principles electronic structure method based on the density functional theory and the local density approximation is used to investigate the structural and electronic properties of C3N4-nPn (n=0, 1, 2, 3, 4). It is found that the N-rich compounds energetically favor structures with sp2 bonding, while the pseudocubic structure which is characterized by sp3 bonding is preferred by the P-rich compounds. Even though C3N4 is a wide-gap semiconductor, the band gap of C3N4-nPn decreases rapidly when N is gradually substituted with P, and the P-rich compounds are predicted to be metallic or narrow-gap semiconductors.
URI: http://scholarbank.nus.edu.sg/handle/10635/14201
Appears in Collections:Master's Theses (Open)

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