Predicting Anisotropic Performance in Thermoelectrics

2/15/2019 | Eric Toberer, Vladan Stevanovic

Anisotropic properties yield anisotropic thermoelectric performance. Heat maps show lattice thermal conductivity (kL), mobility (uH) and ultimate thermoelectric performance (b)

Closed-loop Design of Heterostructures for Solar Energy Conversion

12/13/2018 | S. Banerjee, D. Watson, L. Piper

Schematic illustration of CdSe/β-SnxV2O5 heterostructures that enable photocatalytic water splitting; Right: illustration of design of MxV2O5 compounds with p-block cations that yield mid-gap states.

First-principles Calculations of Second-order Nonlinear Optical Coefficients in the Static Limit and Pockels Coefficients in III-N and II-IV-N-2 Compounds

12/5/2018 | S. Lyu, W. R. L. Lambrecht

A Simple and Robust Approach to Reducing Contact Resistance in Organic Transistors

12/1/2018 | Z. A. Lamport, K. J. Barth, H. Lee, E. Gann, S. Engmann, H. Chen, M. Guthold, I. McCulloch, J. E. Anthony, L. J. Richter, D. M. DeLongchamp, and O. D. Jurchescu

Contact effects limit device performance, even in the case of high-mobility semiconductors. We developed a strategy for drastically reducing contact effects: it consists in creating high work function domains at the surface of the injecting electrodes to promote channels of enhanced injection.

Materials from Mathematics

8/30/2018 | Richard D. James

Austenite/martensite interface in Cu69.5Al27Ni3.5. Zero elastic energy austenite/martensite interfaces possible under the co-factor conditions. Red is austenite and blue/green are two variants of martensite. These pictures exhibit large deformations, zero elastic energy, and perfect fitting of the phases under continuous variation of the volume fraction f.

First-principles Calculations of Elastic and Piezoelectric Constants and Spontaneous Polarization in Cd-IV-N2 Compounds

8/7/2018 | S. Lyu, W. R. L. Lambrecht

Design of InGaN-ZnSnN2 Quantum Wells for High-efficiency Amber Light Emitting Diodes

7/20/2018 | M. R. Karim, H. P. Zha

First-principles Calculations of Phonons and Raman and Infrared Spectra in Cd-IV-N2 compounds

5/23/2018 | S. Lyu, W. R. L. Lambrecht

Data Mining for Parameters Affecting Polymorph Selection

4/1/2018 | A. M. Hiszpanski, C. J. Dsilva, I. G. Kevrekidis, and Y. L. Loo

The macroscopic properties of molecular materials can be drastically influenced by their solid-state packing arrangements, of which there can be many (e.g., polymorphism). Strategies to controllably and predictively access select polymorphs are desired, but predicting the conditions necessary to access a given polymorph is challenging with the current state of the art.

Native Interstitial Defects in ZnGeN2

10/27/2017 | D. Skachkov, W. R. L. Lambrecht