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Band structures for Ge3N4 polymorphs studied by DFT-LDA and GW methods
GAO ShangPeng 1 *,CAI Guanghua 2,XU Yuan 2
1.Department of Materials Science, Fudan University, ShangHai 200433
2.Department of Materials Science, Fudan University, Shanghai 200433.
*Correspondence author
#Submitted by
Subject:
Funding: the Doctoral Fund of the Ministry of Education of China (No.No. 20090071120062), the State Key Development Program of Basic Research of China (No.No. 2011CB606403)
Opened online: 3 September 2012
Accepted by: none
Citation: GAO ShangPeng,CAI Guanghua,XU Yuan.Band structures for Ge3N4 polymorphs studied by DFT-LDA and GW methods[OL]. [ 3 September 2012] http://en.paper.edu.cn/en_releasepaper/content/4487813
 
 
Ab initio band structures for alpha-Ge3N4, beta-Ge3N4, and gamma-Ge3N4 are calculated using density functional theory with local density approximation. Band energies of special k-points in the Brillouin zone are corrected using the GW method to accurately predict the band gap energy. The γ-Ge3N4 has a direct band gap of 3.462 eV, indicting promising applications as a wide band gap semiconductor for short wavelength optoelectronics.
Keywords:Band structure; Ge3N4; DFT-LDA; GW method
 
 
 

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