Mass transport in CuInSe2 from first principles

Mass transport in CuInSe2 from first principles

The wide scatter in experimental results has not allowed drawing solid conclusions on selfdiffusion in the chalcopyrite CuInSe2 (CIS). In this work, the defect-assisted mass transport mechanisms operating in CIS are clarified using first-principles calculations. We present how the stoichiometry of the material and temperature affect the dominant diffusion mechanisms. The most mobile species in ...

Effect of sodium incorporation into CuInSe2 from first principles

The presence of small amounts of sodium has been shown to improve the electronic performance of Cu(In,Ga)Se-2 (CIGS) solar cells, but the origins of this effect have not yet been fully resolved. In this work, we have addressed the questions involving the role of sodium in CuInSe2 (CIS) using densityfunctional-theory-based calculations. We find no direct way how the creation of Na-related point ...

Transport properties of KTaO3 from first-principles.

The transport properties of the perovskites KTaO3 are calculated using first-principles methods. Our study is based on Boltzmann transport theory and the relaxation time approximation, where the scattering rate is calculated using an analytical model describing the interactions of electrons and longitudinal optical phonons. We compute the room-temperature electron mobility and Seebeck coefficie...

Phonon thermal transport in Bi2Te3 from first principles

Ballistic Transport in Nanostructures from First-Principles Simulations

We developed and implemented a first-principles based theory of the Landauer ballistic conductance, to determine the transport properties of nanostructures and molecularelectronics devices. Our approach starts from a quantummechanical description of the electronic structure of the system under consideration, performed at the density-functional theory level and using finite-temperature molecular...