基于DFT-LDA和GW方法的Ge3N4多型体能带结构计算.docVIP

  Band structures for Ge3N4 polymorphs studied by DFT-LDA and GW methods# GAO ShangPeng, CAI Guanghua, XU Yuan* 5 10 (Department of Materials Science, Fudan University, ShangHai 200433.) Abstract: 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 0 Introduction Ge3N4 is a potential gate insulator [1-3] and its photocatalytic application has also been 15 demonstrated [4, 5] cubic spinel structure was synthesized from??-Ge3N4 or??-Ge3N4 via high-pressure and high-temperature phase transformation [6-8]. Detail characterizations and structure refinement have also been performed for??-Ge3N4 [6-8]. The existence of??-Ge3N4 and??-Ge3N4 was also identified in the synthesized nanobelts.[9] High pressure induced phase transitions from?? to?? have been 20 studied based on density functional theory (DFT) [10-12] and it was shown that the enthalpies of?? to ? phases are equal at a pressure of 3.7 GPa within the local density approximation (LDA) for exchange-correlation functional.[12] Band structure calculations based on DFT [2, 11-13] or generalized DFT [12] have been performed for Ge3N4 polymorphs. It has been shown that??-Ge3N4 has an indirect band gap [2, 11] and??-Ge3N4 has a direct band gap [2, 11-13] [2, 12] and 25 indirect [11] band gap types have been reported for??-Ge3N4. Band structure calculation based on DFT with the exchange-correlation functional approximated by LDA or generalized gradient approximation (GGA) has the well known drawback of band gap underestimation. Many-body perturbation theory (MBPT) can give