A DFT Computational Study of Type-I Clathrates ASn (A = Cs or NH, x = 0 or 2).

Semiconducting clathrates have attracted considerable interest in the field of thermoelectric materials. We report here a computational study on the crystal structure, the enthalpy of formation, and the physical properties of the following type-I clathrates: (a) experimentally studied CsSn and hypothetical CsSn and (b) hypothetical (NH)Sn (x = 0 or 2). The ab initio VASP calculations for the nominal stoichiometries include the geometry optimization of the initial structural models, enthalpies of formation, and the electronic and phonon density of states.

Chalcogen Doping in SnO: A DFT Investigation of Optical and Electronic Properties for Enhanced Photocatalytic Applications.

Tin dioxide (SnO) is an important transparent conductive oxide (TCO), highly desirable for its use in various technologies due to its earth abundance and non-toxicity. It is studied for applications such as photocatalysis, energy harvesting, energy storage, LEDs, and photovoltaics as an electron transport layer. Elemental doping has been an established method to tune its band gap, increase conductivity, passivate defects, etc.

Vanadium and tantalum doping of tin dioxide: a theoretical study.

The increasing demand of efficient optoelectronic devices such as photovoltaics has created a great research interest in methods to manipulate the electronic and optical properties of all the layers of the device. Tin dioxide (SnO), due to his charge transport capability, high stability and easy fabrication is the main electron transport layer in modern photovoltaics which have achieved a record efficiency. While the wide band gap of SnO makes it an effective electron transport layer, its potential for other energy applications such as photocatalysis is limited.

Optical Response, Lithium Doping, and Charge Transfer in Sn-Based 312 MAX Phases.

The optical response, lithium doping, and charge transfer in three Sn-based existing MSnC MAX phases with electron localization function (ELF) were investigated using density functional theory (DFT). Optical calculations show a slight optical anisotropy in the spectra of different optical parameters in some energy ranges of the incident photons. The peak height is mostly slightly higher for the polarization ⟨001⟩.