Improvement of n-type conductivity in hexagonal boron nitride monolayers by doping, strain and adsorption
| Autor: | Pu Huang, Jun-jie Shi, Min Zhang, Xin-he Jiang, Hongxia Zhong, Xiong Cao, Yi-min Ding, Meng Wu |
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| Rok vydání: | 2016 |
| Předmět: |
Materials science
Dopant General Chemical Engineering Doping Analytical chemistry Nanotechnology 02 engineering and technology General Chemistry Activation energy Conductivity 021001 nanoscience & nanotechnology Alkali metal 01 natural sciences Adsorption 0103 physical sciences Atom Monolayer 010306 general physics 0210 nano-technology |
| Zdroj: | RSC Advances. 6:29190-29196 |
| ISSN: | 2046-2069 |
| DOI: | 10.1039/c5ra25141a |
| Popis: | The n-type conductivity of hexagonal boron nitride (h-BN) monolayers has been studied using state-of-the-art first-principles calculations. We adopt three different methods, which are C, S, Si and Si–nO (n = 1, 2, 3) doping, applying strain and alkali metal (AM) atom (Li, Na, K and Rb) adsorption, to improve the n-type conductivity of h-BN monolayers. Three important results are obtained. First, as donor dopants, the activation energies (ED) of CB, SN and SiB are 1.22, 0.50 and 0.86 eV, respectively. The ED of Si can be further reduced via Si–nO codoping with an increasing O-atom number and it decreases to 0.39 eV for Si–3O. Second, ED can be effectively reduced by applying strain. The Si–3O has the lowest activation energy of 0.06 eV under 4% compressive biaxial strain. Finally, there is an obvious charge transfer from adsorbed AM atoms to h-BN monolayers, which results in an enhancement of electron concentration and improvement of n-type conductivity. This charge transfer is insensitive to the strain. The present results are significant for improving the performance of h-BN based two-dimensional optoelectronic nanodevices. |
| Databáze: | OpenAIRE |
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