Indirect Band Gap Semiconductors for Thin-Film Photovoltaics: High-Throughput Calculation of Phonon-Assisted Absorption.

Discovery of high-performance materials remains one of the most active areas in photovoltaics (PV) research. Indirect band gap materials form the largest part of the semiconductor chemical space, but predicting their suitability for PV applications from first-principles calculations remains challenging. Here, we propose a computationally efficient method to account for phonon-assisted absorption across the indirect band gap and use it to screen 127 experimentally known binary semiconductors for their potential as thin-film PV absorbers.

Novel Two-Dimensional MAN Materials for Photovoltaic and Spintronic Applications.

We have systematically investigated a family of newly proposed two-dimensional MAN materials (M = Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, W; A = Si, Ge) using first-principles calculation. We categorize the potential of these materials into three different applications based on accurate simulation of band gap (using Hybrid HSE06 functional) and the associated descriptors. Three candidate materials (MoGeN, HfSiN, and NbSiN) turn out to be extremely promising for three different applications.

Reliable Prediction of New Quantum Materials for Topological and Renewable-Energy Applications: A High-Throughput Screening.

Half-Heusler (HH) alloys provide a general platform for searching candidate materials for various energy applications. Here, we present a high-throughput first-principles calculation of a set of 960 eight valence-electron HH alloys to search potential candidates for thermoelectric (TE), solar harvesting (SH), topological insulator (TI), and transparent conductor (TC) applications. The initial screening parameters (such as stability, bandgap (), band-inversion strength) followed by application specific descriptors are used to predict promising compounds.

Discovery of Stable Double Perovskite Oxides NaBIO (B = Bi, In) with Promising Optoelectronic Properties.

Recently, oxide perovskites are garnering tremendous attention from the scientific community as possible alternatives to the currently used active materials in photovoltaic (PV) and photoelectrochemical (PEC) devices. Herein, we report the stability and promising optoelectronic properties of a few previously unexplored periodates ABIO (A = alkali metal; B = Bi, Sb, In, Tl, Ga). Our compositional phase diagram analysis reveals two compounds NaBIO (B = Bi, In) that stabilize in monoclinic phase at thermodynamic equilibrium, showing band gaps () in the visible region.

Lattice Dynamics and Electron-Phonon Coupling in Lead-Free CsAgInBiCl Double Perovskite Nanocrystals.

Recently, lead free all-inorganic double perovskites have revolutionized photovoltaic research, showing promising light emitting efficiency and tunability via modification of inherent structural and chemical properties. Here, we report a combined experimental and theoretical study on the variation of carrier-lattice interaction and optoelectronic properties of CsAgInBiCl double perovskite nanocrystals with varying alloying concentrations. Our UV-vis study confirms the parity allowed first direct transition for ≤ 0.