New VNL paper on optimal supercell representation of interfaces

Apr 28 2017

Researchers in QuantumWise developed a new method towards the determination of the optimal supercell representation of interfaces using VNL [1]. 

The geometry and structure of an interface ultimately determines the behavior of devices at the nanoscale. In a recent paper, researchers at QuantumWise have presented a generic method to determine the possible lattice matches between two arbitrary surfaces and to calculate the strain of the corresponding matched interface. The method, which has been implemented in the Interface Builder plugin available in VNL, allows to create complex interfaces between two materials in few easy steps.

atkpaper-optimalrep  

In the paper, the method is applied to explore two relevant classes of interfaces for which accurate structural measurements of the interface are available:
(i) the interface between pentacene crystals and the (1 1 1) surface of gold, and
(ii) the interface between the semiconductor indium-arsenide and aluminum.
For both systems, the method predicts interface geometries in good agreement with those measured experimentally, which present nontrivial matching characteristics and would be difficult to guess without relying on automated structure-searching methods.

If you are interested, you can have a look at our tutorial for the interface builder here.

References:

[1]   D. Stradi, L. Jelver, S. Smidstrup and K. Stokbro, "Method for determining optimal supercell representation of interfaces", J. Phys.: Condens. Matter 29 (2017) 185901 (7pp)

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