AI Article Synopsis
- Scientists studied a special structure called GeTeP using super cool computer calculations to see how strong and stable it is.
- They found that GeTeP is really good at absorbing light, especially when it’s squeezed a little, and that it’s great for making hydrogen energy!
- The GeTeP material also lets electricity flow really fast, making it much better than another material called GeP for new tech uses like photocatalysis.
Article Abstract
The buckling hexagonal structure of GeTeP was studied by first-principles calculations. The newly proposed structure was proven to be stable by analyzing its cohesive energy, phonon dispersion, elastic constants and AIMD results. Poisson's ratio of the GeTeP monolayer is in the range 0.16-0.18, and Young's modulus is in the range 40.16-43.74 N m. The substituted Te atoms enhance the sp orbitals which strengthen the σ-bonds and therefore the thickness of the GeTeP monolayer is smaller than that of monolayer GeP. The GeTeP monolayer has an indirect band gap of 1.85 eV, which can be narrowed by strains. The compressive band gaps from -2% to -4% change the electronic structure from the indirect band gap into the direct band gap. Strains can also increase the light absorption rate () in the visible region, which is 2-3 × 10 cm at equilibrium. The GeTeP monolayer has a suitable band gap and an appropriate VBM and CBM position for hydrogen generation. Under strain rate of 4% and higher, the VBM and CBM remain at suitable positions for hydrogen production. Another advantage of the GeTeP monolayer is that its charge carrier mobilities are really high. The highest electron mobility is 1301.47 cm V s, and the highest hole mobility is 28627.24 cm V s, which are much higher than the mobility in monolayer GeP. The GeTeP monolayer has advantages for photocatalytic applications and it is necessary to perform further study on the material.
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| http://dx.doi.org/10.1039/d3cp02978f | DOI Listing |
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