Defect-induced semiconductor to metal transition in graphene monoxide
文献信息
Jungwook Woo, Kyung-Han Yun, Sung Beom Cho, Yong-Chae Chung
This study investigates the influence of point defects on the geometric and electronic structure of graphene monoxide (GMO) via density functional theory calculations. In aspects of defect formation energy, GMOs with oxygen vacancies and bridge interstitial defects are more likely to form when compared to GMOs with defects such as carbon vacancies and hollow interstitial defects. It was also found that the oxygen vacancy or the hollow interstitial defect induces local tensile strain around the defective site and this strain increases the band gap energy of the defective GMO. In addition, the band gaps of GMO with carbon vacancies or bridge interstitial defects decreased mainly due to the dangling bonds, not due to the strain effect. It is noted that the dangling bond derived from the defects forms the defect-level in the band gap of GMO. The semiconductor to metal transition by the band gap change (0–0.7 eV) implies the possibility for band gap engineering of GMO by vacancies and interstitial defects.
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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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