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Influence of high-energy local orbitals and electron-phonon interactions on the band gaps and optical absorption spectra of hexagonal boron nitride

文献类型：期刊论文

作者Shen, Tong2,3; Zhang, Xiao-Wei2,4; Shang, Honghui5; Zhang, Min-Ye6; Wang, Xinqiang2,3,7; Wang, En-Ge1,2,4,8; Jiang, Hong6; Li, Xin-Zheng2,3,7
刊名PHYSICAL REVIEW B
出版日期2020-07-13
卷号102期号:4页码:9
ISSN号2469-9950
DOI10.1103/PhysRevB.102.045117
英文摘要We report ab initio band diagram and optical absorption spectra of hexagonal boron nitride (h-BN), focusing on unravelling how the completeness of the basis set for GW calculations and electron-phonon interactions (EPIs) impact on them. The completeness of the basis set, an issue which was seldom discussed in previous optical spectra calculations of h-BN, is found crucial in providing converged quasiparticle band gaps. In the comparison among three different codes, we demonstrate that by including high-energy local orbitals in the all-electron linearized augmented plane waves based GW calculations, the quasiparticle direct and fundamental indirect band gaps are widened by similar to 0.2 eV, giving values of 6.81 eV and 6.25 eV, respectively at the GW(0) level. EPIs, on the other hand, reduce them to 6.62 eV and 6.03 eV respectively at 0 K, and 6.60 eV and 5.98 eV respectively at 300 K. With clamped crystal structure, the first peak of the absorption spectrum is at 6.07 eV, originating from the direct exciton contributed by electron transitions around K in the Brillouin zone. After including the EPIs-renormalized quasiparticles in the Bethe-Salpeter equation, the exciton-phonon coupling shifts the first peak to 5.83 eV at 300 K, lower than the experimental value of similar to 6.00 eV. This accuracy is acceptable to an ab initio description of excited states with no fitting parameter.
资助项目National Basic Research Programs of China[2016YFA0300900] ; National Basic Research Programs of China[2017YFA0205003] ; National Science Foundation of China[11774003] ; National Science Foundation of China[11934003] ; National Science Foundation of China[11634001] ; National Science Foundation of China[21673005] ; Special Fund for Strategic Pilot Technology of Chinese Academy of Sciences[XDC01040000]
WOS研究方向Materials Science ; Physics
语种英语
出版者AMER PHYSICAL SOC
WOS记录号WOS:000547885700001
源URL[http://119.78.100.204/handle/2XEOYT63/15051]  
专题中国科学院计算技术研究所期刊论文_英文
通讯作者Zhang, Xiao-Wei
作者单位1.Chinese Acad Sci, Inst Phys, Songshan Lake Lab, Ceram Div, Dongguan 523808, Guangdong, Peoples R China
2.Peking Univ, Sch Phys, Beijing 100871, Peoples R China
3.Peking Univ, State Key Lab Artificial Microstruct & Mesoscop P, Frontier Sci Ctr Nanooptoelect, Beijing 100871, Peoples R China
4.Peking Univ, Int Ctr Quantum Mat, Beijing 100871, Peoples R China
5.Chinese Acad Sci, Inst Comp Technol, State Key Lab Comp Architecture, Beijing 100871, Peoples R China
6.Peking Univ, Coll Chem & Mol Engn, Beijing Natl Lab Mol Sci, Beijing 100871, Peoples R China
7.Peking Univ, Collaborat Innovat Ctr Quantum Matter, Beijing 100871, Peoples R China
8.Liaoning Univ, Sch Phys, Shenyang 110036, Peoples R China
推荐引用方式
GB/T 7714		 Shen, Tong,Zhang, Xiao-Wei,Shang, Honghui,et al. Influence of high-energy local orbitals and electron-phonon interactions on the band gaps and optical absorption spectra of hexagonal boron nitride[J]. PHYSICAL REVIEW B,2020,102(4):9.
APA Shen, Tong.,Zhang, Xiao-Wei.,Shang, Honghui.,Zhang, Min-Ye.,Wang, Xinqiang.,...&Li, Xin-Zheng.(2020).Influence of high-energy local orbitals and electron-phonon interactions on the band gaps and optical absorption spectra of hexagonal boron nitride.PHYSICAL REVIEW B,102(4),9.
MLA Shen, Tong,et al."Influence of high-energy local orbitals and electron-phonon interactions on the band gaps and optical absorption spectra of hexagonal boron nitride".PHYSICAL REVIEW B 102.4(2020):9.

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来源：计算技术研究所

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