Improvements in the $GW$ and Bethe-Salpeter-equation calculations on phosphorene.
Phosphorene is a bidimensional material that has properties useful for semiconductor devices. In this work we studied the electronic and optical properties of this material using the $GW$ approximation and the Bethe-Salpeter equation (BSE) methods. We stress the importance of a careful convergence study of the most relevant parameters, and we show how they affect the result of the calculations. A comparison with previous results is given. The QP band gap obtained was 2.06 eV and it is in good agreement with experimental results. BSE calculations were performed on top of $G_0W_0$ to include excitonic effects. The absorption spectrum was analysed and an optical gap of 1.22 eV was obtained. The calculated excitonic binding energy is 0.84 eV, also in good agreement with experimental results.
Publisher URL: http://arxiv.org/abs/1705.06190
Keeping up-to-date with research can feel impossible, with papers being published faster than you'll ever be able to read them. That's where Researcher comes in: we're simplifying discovery and making important discussions happen. With over 19,000 sources, including peer-reviewed journals, preprints, blogs, universities, podcasts and Live events across 10 research areas, you'll never miss what's important to you. It's like social media, but better. Oh, and we should mention - it's free.
Researcher displays publicly available abstracts and doesn’t host any full article content. If the content is open access, we will direct clicks from the abstracts to the publisher website and display the PDF copy on our platform. Clicks to view the full text will be directed to the publisher website, where only users with subscriptions or access through their institution are able to view the full article.