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

doi:10.1103/PhysRevB.102.045117

	Influence of high-energy local orbitals and electron-phonon interactions on the band gaps and optical absorption spectra of hexagonal boron nitride
	Shen, Tong 1,2; Zhang, Xiao-Wei 2,3; Shang, Honghui 4; Zhang, Min-Ye 5; Wang, Xinqiang 1,2,6; Wang, En-Ge 2,3,7,8; Jiang, Hong 5; Li, Xin-Zheng 1,2,6
	2020-07-13
发表期刊	PHYSICAL REVIEW B
ISSN	2469-9950
卷号	102 期号:4 页码:9
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.
DOI	10.1103/PhysRevB.102.045117
收录类别	SCI
语种	英语
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
WOS类目	Materials Science, Multidisciplinary ; Physics, Applied ; Physics, Condensed Matter
WOS记录号	WOS:000547885700001
出版者	AMER PHYSICAL SOC
引用统计	被引频次：13[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://119.78.100.204/handle/2XEOYT63/15052
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.Peking Univ, State Key Lab Artificial Microstruct & Mesoscop P, Frontier Sci Ctr Nanooptoelect, Beijing 100871, Peoples R China 2.Peking Univ, Sch Phys, Beijing 100871, Peoples R China 3.Peking Univ, Int Ctr Quantum Mat, Beijing 100871, Peoples R China 4.Chinese Acad Sci, Inst Comp Technol, State Key Lab Comp Architecture, Beijing 100871, Peoples R China 5.Peking Univ, Coll Chem & Mol Engn, Beijing Natl Lab Mol Sci, Beijing 100871, Peoples R China 6.Peking Univ, Collaborat Innovat Ctr Quantum Matter, Beijing 100871, Peoples R China 7.Chinese Acad Sci, Inst Phys, Songshan Lake Lab, Ceram Div, Dongguan 523808, Guangdong, 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.