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Chemical Trends in Complex Electronic Structures of Thermoelectric Semiconductors

Description:

Thermoelectric devices convert between temperature gradients and electricity, implying numerous applications, such as powering exploratory space vehicles, industrial waste-heat recovery, and solid- state refrigeration. Thermoelectric devices consist of doped p-type and n-type semiconductor legs, and the overall device efficiency depends on the transport properties of these semiconductor materials. High-performing thermoelectric...

Keyword:

band engineering, electronic structure, density functional theory, thermoelectrics, group theory, and tight-binding

Subject:

Materials Science

Creator:

Brod, Madison K

Owner:

Scholarly Digital Publishing

Language:

en

Date Uploaded:

05/31/2023

Date Created:

2023-01-01

Resource Type:

Dissertation

Alternate Identifier:

http://dissertations.umi.com/northwestern:16437 and etdadmin_upload_967109
High-throughput computational design of cathode coatings for Li-ion batteries

Description:

Cathode degradation is a key factor that limits the lifetime of Li-ion batteries. To identify functional coatings that can suppress this degradation, we present a high-throughput density functional theory based framework which consists of reaction models that describe thermodynamic and electrochemical stabilities, and acid-scavenging capabilities of materials. Screening more than...

Keyword:

electronic structure and batteries

Creator:

Murathan Aykol, C. Wolverson, David Snydacker, Dane Morgan, Soo Kim, Zhi Lu, Shiqiang Hao, Scott Kirklin, and Vinay I. Hedge

Owner:

Chris Diaz

Publisher:

Spinger Nature

Date Uploaded:

05/08/2017

Date Modified:

05/08/2017

Date Created:

2016-12-14

Resource Type:

Article

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Chemical Trends in Complex Electronic Structures of Thermoelectric Semiconductors

High-throughput computational design of cathode coatings for Li-ion batteries

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