Atomic structures and electronic properties of 2H-NbSe{sub 2}: The impact of Ti doping

Journal Article · Sun Sep 14 00:00:00 EDT 2014 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.4895489· OSTI ID:22305953

Li, Hongping; Chen, Lin; Zhang, Kun; Liang, Jiaqing; Tang, Hua; Li, Changsheng ^[1]; Liu, Xiaojuan; Meng, Jian ^[2]; Wang, Zhongchang ^[3]

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1. Institute for Advanced Materials, School of Materials Science and Engineering, Jiangsu University, Zhenjiang 212013 (China)
2. State Key Laboratory of Rare Earth Resources Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022 (China)
3. Advanced Institute for Materials Research, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai 980-8577 (Japan)

Layered transition metal dichalcogenides have aroused renewed interest as electronic materials, yet their electronic performances could be modified by chemical doping. Here, we perform a systematic first-principles calculation to investigate the effect of Ti doping on atomic structure and electronic properties of the 2H-NbSe{sub 2}. We consider a total of three possible Ti-doping models and find that both the substitution and intercalated models are chemically preferred with the intercalation model being more favorable than the substitution one. Structural analyses reveal a slight lattice distortion triggered by Ti doping, but the original structure of 2H-NbSe{sub 2} is maintained. We also observe an expansion of c axis in the substituted model, which is attributed to the reduced van der Waals interaction arising from the increased Se-Se bond length. Our calculations also predict that the electron transport properties can be enhanced by the Ti doping, especially for the Ti-intercalated 2H-NbSe{sub 2}, which should be beneficial for the realization of superconductivity. Furthermore, the covalence element is found in the Ti-Se bonds, which is ascribed to the hybridization of Ti 3d and Se 4p orbitals. The findings indicate that doping of transition metals can be regarded as a useful way to tailor electronic states so as to improve electron transport properties of 2H-NbSe{sub 2}.

• OSTI ID: 22305953
• Journal Information: Journal of Applied Physics, Vol. 116, Issue 10; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-8979
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
BOND LENGTHS
CHALCOGENIDES
CLATHRATES
COMPUTERIZED SIMULATION
COVALENCE
CRYSTAL STRUCTURE
ELECTRICAL PROPERTIES
ELECTRONS
EXPANSION
INTERACTIONS
NIOBIUM SELENIDES
SUPERCONDUCTIVITY
TITANIUM ADDITIONS
TRANSITION ELEMENTS
VAN DER WAALS FORCES