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Phase Stability and Defect Physics of a Ternary ZnSnN 2 Semiconductor: First Principles Insights
Author(s) -
Chen Shiyou,
Narang Prineha,
Atwater Harry A.,
Wang LinWang
Publication year - 2014
Publication title -
advanced materials
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 10.707
H-Index - 527
eISSN - 1521-4095
pISSN - 0935-9648
DOI - 10.1002/adma.201302727
Subject(s) - materials science , ternary operation , impurity , semiconductor , band gap , phase (matter) , enthalpy , doping , conductivity , condensed matter physics , nanotechnology , chemical physics , thermodynamics , chemistry , optoelectronics , physics , quantum mechanics , computer science , programming language
First‐principles calculations show that ZnSnN 2 has a very small formation enthalpy, and the donor defects such as Sn Zn antisites and O N impurities have high concentration, making the material degenerately n‐type, which explains the observed high electron concentration. ZnSnN 2 can be regarded as a new material that combines a metal‐like conductivity with an optical bandgap around 2 eV.