First Principles Materials Design of Negative Activation Energy and Transparent Conducting Sulfides in n-Type CuAl1-xSnxS2 and p-Type Cu1-xV\text{CuAlS2

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概要

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• Based on ab initio electronic structure calculations of chalcopyrite CuAl1-xSnxS2 (CASS) and Cu1-xV\text{CuAlS2 (CVAS) by the Korringa-Kohn-Rostoker coherent-potential-approximation (KKR-CPA) method within the self-interaction-corrected local density approximation (SIC-LDA), we design a new class of n-type CASS and p-type CVAS transparent conducting sulfides with a negative activation energy (NAE) for application in high-efficiency photovoltaic solar cells (PVSCs). The Sn impurity in the CASS forms the hyper-deep bonding state (HDBS) below the valence band, and the localized Fano-antiresonance anti-bonding donor state with NAE is pushed up into the conduction band. The Cu vacancy (V\text{Cu) in the CVAS forms non-bonding S dangling bonds in the mid-valence band and acts as an acceptor with NAE.

• 2011-02-25

著者

• Tani Yoshimasa

  Graduate School Of Engineering Science Osaka University

• Sato Kazunori

  Graduate School Of Engineering Science Osaka University

• Katayama-Yoshida Hiroshi

  Graduate School of Engineering Science, Osaka University

• Sato Kazunori

  Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 560-8531, Japan

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