Tuning the band gaps and work functions via topology and carbon concentration: a first-principles investigation of Cx(BN)y compounds
文献信息
Haitao Yu, Hongxing Zhang, Honggang Fu
The electronic properties, stabilities, and work functions of Cx(BN)y monolayers were systematically investigated by first-principle techniques. The results indicated that the band gaps of the systems are rather sensitive to the topology and symmetry. However, the formation energies clearly suggested that the BN dimers tend to be grouped to one side and the carbon atoms are grouped to the other side. Such an atomic arrangement has the lowest formation energy and is thermodynamically highly stable, and furthermore their band gaps decrease gradually with an increasing of carbon content. Further analysis revealed that the band gap narrowing of G(I) structures depends on the nature of the C-2pz and N-2pz states. In contrast to the electronic properties, the variation of work functions as functions of carbon content exhibits an opposite trend. The strong correlation between the positive charge (Qpos.tot.) : work function (WCx(BN)y) ratio and carbon content indicated that the ionicity of Cx(BN)y compounds can be controlled by the carbon content and therefore determine the work functions of the systems.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.










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