  Synthesis of new materials demands structural analysis tools suited to the
particularities of each system. Van der Waals (vdW) materials are fundamental
in emerging technologies of spintronics and quantum information processing, in
particular topological insulators and, more recently, materials that allow the
phenomenological exploration of the combination of non-trivial electronic band
topology and magnetism. Weak vdW forces between atomic layers give rise to
composition fluctuations and structural disorder that are difficult to control
even in a typical binary topological insulators such as Bi2Te3. The addition of
a third element as in MnBi2Te4 makes the epitaxy of these materials even more
chaotic. In this work, statistical model structures of thin films on single
crystal substrates are described. It allows the simulation of X-ray diffraction
in disordered heterostructures, a necessary step towards controlling the
epitaxial growth of these materials. On top of this, the diffraction simulation
method described here can be readily applied as a general tool in the field of
design new materials based on stacking of vdW bonded layers of distint
elements.
