The GeSe and SnSe have great potential in nuclear detector devices. Under irradiation, the formation migration of point defects may affect their properties performance significantly. In this study, a comparative study vacancy has been carried out by first-principles method. It is shown that both compounds cation vacancies are generally much easier to form than anion vacancies, migrate vacancies...

The effect of temperatures (300 - 400 K) and concentrations on electrical conductivity, thermoelectric power, thermal conductivity crystalline materials based copper chalcogenides with the general formula (GeSe)1-x (CuAsSe2)x is analyzed. mechanisms heat transfer are determined. non-monotonicity temperature dependence an anomaly at 358 K. figure merit ZT calculated.

The choice of the ideal material employed in selector devices is a tough task both from theoretical and experimental side, especially due to lack synergistic approach between techniques able correlate specific properties with device characteristics. Using material-to-device multiscale technique, reliable protocol for an efficient characterization active traps amorphous GeSe chalcogenide propose...

The structural properties of liquid GeSe(2) have been calculated by first-principles molecular dynamics by using a periodic simulation box containing N = 480 atoms. This has allowed a comparison with previous results obtained on a smaller system size (N = 120) [M. Micoulaut, R. Vuilleumier, and C. Massobrio, Phys. Rev. B 79, 214205 (2009)]. In the domain of first-principles molecular dynamics, ...

We propose an efficient method that generates amorphous structures based on information on the shortrange order such as bond lengths and coordination numbers. The base amorphous structure is constructed in the ‘‘seed-and-coordinate’’ style, which conforms to the given short-range order. The structure is further annealed to relax the atomic bonding and establish the medium-range order. The compu...

Inorganic–organic hybrid perovskite solar cells (PSCs) have recently seen considerable progress, and this has encouraged researchers to evolve test numerous different potentially improved device architectures. As a result, in paper, theoretical design for improving light absorption obtain maximum photocurrent using NiO/GeSe core–shell nanostructures is introduced. The effects of nanostructure a...