Learn more about some recent research highlights from the Center for Inverse Design

Meet some of our principal investigators in the Center for Inverse Design by viewing the short videos

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Center the Inverse Design Highlights

Read short descriptions of some recent successes by researchers within the Center for Inverse Design, an Energy Research Frontier Center led by the National Renewable Energy Laboratory.

Illustration of Seebeck coefficient mapping instrument showing various components in an "exploded" view.

Spatially Resolved Seebeck Coefficient Measurements

An instrument for spatially resolved Seebeck coefficient measurements has been developed and applied to test Zn-Co-O and Ni-Co-O combinatorial sample libraries. (Full text)

Top (Cu2O) and bottom (CuO) plots of Density of States on vertical axis and E – EVBM on horizontal axis. Each plot shows red and blue curves, with vertical dashed lines that show the separation between portions of the curves.

Accurate Band-Structure Calculations for the 3d Transition Metal Oxides

The Center for Inverse Design has developed a method to calculate accurate band structures and bandgap energies for 3d transition metal oxides using an augmented GW formalism. (Full text)

A graphic of a chart with a rectangular repeating patterned red line.

Earth-Abundant Cu-based Chalcogenide Materials as Photovoltaic Absorbers

The Center for Inverse Design demonstrated photovoltaic conversion for the first time in Cu3PSe4, a member of the Cu3MCh4 (Ch = S,Se; M = P, As, Sb) materials family, identified using the inverse design method as absorber candidates that have stronger solar absorption than CuInSe2. (Full text)

A graphic of a chart with one red line in an upward slope.

KAg11(VO4)4 as a Candidate p-Type TCO

The Center for Inverse Design predicted—and synthesized and characterized—KAg11(VO4)4 in the group of silver vanadates as a new candidate p-type conductor with an absence of intrinsic hole-killing defects and moderate transparency. This new compound complies with the d10 design rule for p-type transparent conducting oxides. (Full text)

Center for Inverse Design April 2013 Highlight entitled 'Anti-Site Defects in p-Type Co2ZnO4: Better than Perfect.'

Anti-Site Defects in p-Type Co2ZnO4: Better than Perfect

The Center for Inverse Design (CID) has demonstrated that intrinsic anti-site defects actually improve electrical properties of Doping Type II spinels, in agreement with prior CID prediction. (Full text)

Two charts of calculated density of states for alpha and beta silver vanadate

Silver Vanadates: A New Class of Computationally Designed p-type Transparent Conducting Oxides 

The Center for Inverse Design identified silver vanadates as a new class of p-type conductor, which are free from intrinsic hole-killing defects and have moderate transparency. β-Ag3VO4 was synthesized and measured at high temperature. (Full text)

Grayscale image in background ARPES spectra for zinc oxide valence-band structure. Red curved lines on the spectra indicate GW band-structure calculations that include an on-site potential to correct the energy of the Zn-d band shown by blue lines below.

Benchmarking Band-Structure Calculations Against Angular-Resolved Photoemission Spectroscopy (ARPES) for ZnO 

In studying zinc oxide, Center for Inverse Design researchers have found that the discrepancy between band-structure theory and angular-resolved photoemission spectroscopy (ARPES) is removed by a correction for the Zn-d band energy in GW calculations. (Full text)

An image of a  graph and a molecule.

Inverse design of high-absorption thin-film photovoltaic materials

Researchers in the Center for Inverse Design have identified some potential Cu-V-VI thin-film photovoltaic absorber materials that have stronger solar absorption than CuInSe2 and have revealed a general structure-property (absorption) relationship. (Full text)

Ball-and-stick diagram of zincblende manganese oxide.

Design Principles Demonstrated for Semiconducting d5 Transition-Metal Oxides with Photovoltaic Applications Potential 

The Center for Inverse Design scientists used theory to predict band structure and transport properties for the d5 transition metal oxides MnO and Fe2O3. (Full text)

An image of a bell curve on a graph with many points defined.

New selection metric for design of thin-film solar cell absorber materials

The Center for Inverse Design has developed "spectroscopic limited maximum efficiency" (SLME) as a new and calculable selection metric to identify the new and/or improved photovoltaic absorber candidate materials for thin-film solar cells. (Full text)

Small square outline surrounding geometric crystal structure showing clusters of yellow and blue tetragonal shapes.

Enabling practical p-type doping in oxide spinels

The Center for Inverse Design has identified a class of metal oxide spinels—typified by Co2ZnO4—that have no intrinsic hole-killers and hence enable unopposed p-type doping in easily grown materials. (Full text)

Small square outline containing graph of density of electronic carriers in the bulk and on the surface for single-crystal In2O3 films as a function of the oxygen pressure during growth. Surface data are red points on line with negative slope. Bulk data are blue points on line with negative slope below the other line.

Anomalous surface conductivity in In2O3 transparent conductors

Scientists in the Center for Inverse Design observed a dramatic new property in the class of transparent-conducting contacts that may significantly and beneficially change the way in which they are used in solar cells, displays, and low-e windows. (Full text)

Small square outline divided top to bottom down middle. Left side shows curves in upper and lower portions, separated by a label that says Fe2SiS4. Right side shows illustration of crystal structure with purple, blue, and yellow balls representing Fe, Si, and S atoms, respectively, connected by lines and tetragonal and octagonal geometric outlines.

Iron chalcogenides as photovoltaic absorbers

Center for Inverse Design researchers have developed and implemented design rules to identify the new Earth-abundant ternary compounds Fe2SiS4 and Fe2GeS4 as promising photovoltaic absorber materials that avoid the performance problems of FeS­2. (Full text)

Small square outlining part of an illustration of a crystal structure. Crystal shows a regular pattern of small red balls and larger green and gray balls, connected by lines. A small, slightly canted, blue-outlined box is superimposed on the lower part of the crystal structure.

Ag3VO4 as new p-type transparent conducting material

Using systematic design principles, the Center for Inverse Design is exploring a new class of ternary p-type transparent conducting oxides, including the prototypical Ag3VO4 entry-point material. (Full text)