Decoding disorder signatures of AuCl3 and vacancies in MoS2 films: from synthetic to experimental inversion

This study investigates the scope of application of a recently designed inversion methodology that is capable of obtaining structural information about disordered systems through the analysis of their conductivity response signals. Here we demonstrate that inversion tools of this type are capable of sensing the presence of disorderly distributed defects and impurities even in the case where the scattering properties of the device are only weakly affected. This is done by inverting the DC conductivity response of monolayered MoS2 films containing a minute amount of AuCl3 coordinated complexes. Remarkably, we have successfully extracted detailed information about the concentration of AuCl3 by decoding its signatures on the transport features of simulated devices. In addition to the case of theoretically generated Hamiltonians, we have also carried out a full inversion procedure from experimentally measured signals of similar structures. Based on experimental input signals of MoS2 with naturally occurring vacancies, we were able to quantify the vacancy concentration contained in the samples, which indicates that the inversion methodology has experimental applicability as long as the input signal is able to resolve the characteristic contributions of the type of disorder in question. Being able to handle more complex, realistic scenarios unlocks the method's applicability for designing and engineering even more elaborate materials.