First-principles studies of structural and electronic properties of layered C3N phases
First-principles studies of structural and electronic properties of layered C3N phases
复制标题
层状C3N相结构和电子性质的第一性原理研究
DOI：
10.1002/pssb.201147319
复制
发表时间：
2012-04-01
影响因子：
1.6
通讯作者：
Zhang, Guanglei
中科院分区：
文献类型：
--
作者：
Hu, Qianku;Wu, Qinghua;Zhang, Guanglei
在局域密度近似下，用从头算伪势密度泛函方法研究了层状C3N化合物的结构和电子性质。计算了总能量、晶格常数、能带结构和态电子密度。在三种可能的C3N单层结构中，对称性最高的单层i结构是最稳定的，预测为窄隙半导体，间接隙约为0.283?eV。在由六方BN和石墨结构构建的四种可能的C3N堆叠构型中，六方BN构建的C3N- iv被认为是最稳定的结构，具有金属导电行为。通过层状C3N的形成能、弹性常数和声子频率的计算，验证了层状C3N的结构稳定性。
The structural and electronic properties of layered C3N compound have been studied using ab initio pseudopotential density-functional method within the local-density approximation. Total energy, lattice constant, band structure, and electron density of state are calculated. Among three possible C3N monolayer configurations, the monolayer-I structure with the highest symmetry is the most stable and predicted to be a narrowgap semiconductor with an indirect gap about 0.283?eV. Among four possible C3N stacking configurations constructed from hexagonal BN and graphite structures, C3N-IV constructed from hexagonal BN is expected to be the most stable structure and has metallic conducting behavior. The structural stability of layered C3N has also been checked by the calculations of the formation energies, elastic constants, and phonon frequencies.