Research Article


2016, 9(9): 2687–2695


Anomalously enhanced thermal stability of phosphorene via metal adatom doping: An experimental and firstprinciples study

Xuewei Feng1, Vadym V. Kulish2, Ping Wu2, Xinke Liu3, and Kah-Wee Ang1 (*)

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1 Department of Electrical and Computer Engineering, National University of Singapore, 4 Engineering Drive 3, Singapore 117583, ingapore
2 Entropic Interface Group (EIG), Engineering Product Development, Singapore University of Technology and Design (SUTD), 8 Somapah oad, Singapore 487372, Singapore
3 College of Materials Science and Engineering, Shenzhen Engineering Laboratory for Advanced Technology of Ceramics, Nanshan istrict Key Lab for Biopolymer and Safety Evaluation, Shenzhen University, 3688 Nanhai Avenue, Shenzhen 518060, China

Keywords: phosphorene,black phosphorus,adatom doping,transition metals,thermal stability
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  • Abstract
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Atomically thin black phosphorus, also known as phosphorene, is an emergingtwo-dimensional (2D) material, which has attracted increasing attention due toits unique electronic and optoelectronic properties. However, the reduced thermalstability of phosphorene limits its suitability for high-temperature fabricationprocesses, which could be detrimental for the performance of phosphorenebaseddevices. Here, we investigate the impact of doping by Al and Hf transitionmetal adatoms on the thermal stability of phosphorene. The formation of Al–Pcovalent bonds was found to significantly improve the thermal coefficients ofthe A1g, B2g, and A2g phonon modes to 0.00044, 0.00081, and 0.00012 cm–1·°C–1,respectively, which are two orders of magnitude lower than those observed forpristine P–P bonds (~0.01 cm–1·°C–1). First-principles calculations within thedensity functional theory framework reveal that the observed thermal stabilityenhancement in the Al-doped material reflects a significantly higher Al bindingenergy, due to the stronger Al–P bonds compared to the weak van der Waalsinteractions between adjacent P atoms in the undoped material. The present workthus paves the way towards phosphorene materials with improved structuralstability, which could be promising candidates for potential nanoelectronic andoptoelectronic applications.
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Anomalously enhanced thermal stability of phosphorene via metal adatom doping: An experimental and firstprinciples study. Nano Res. 2016, 9(9): 2687–2695

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