Exploiting the stereoelectronic effects for selective tuning of band edge states of α-SnO: GW quasiparticle calculations

Wu，Yabei1,2,3; Tang，Zhao2; Cruz，Greis J.2; Yang，Ya4; Zhang，Wenqing3; Ren，Wei1; Zhang，Peihong2

2022-08-15

10.1103/PhysRevB.106.085201

Physical Review B   影响因子和分区

2469-9950

2469-9969

Tuning the electronic structure of materials, and thus their electronic, transport, and optical properties, is of fundamental importance for materials design and optimization. Although alloying is a well-established method for engineering the band gap of semiconductors, strain engineering has emerged as a promising approach to selective tuning of band-edge states. Using a combined density functional theory and GW approach, we show that the highly directional intralayer and interlayer couplings, together with the unusual stereoelectronic effects of the Sn 5s lone pair in α-SnO, may be exploited to tune, in addition to the band gap, the valence and conduction band-edge states selectively using in-plane and/or out-of-plane strains. Whereas the uniaxial strain along the lattice c direction primarily affects the position of the conduction band edge, the valence band edge is very sensitive to the biaxial ab strain. We also establish a strain electronic phase diagram of α-SnO, including the insulator-metal phase transition boundary. It is predicted that a compressive biaxial strain of about 3% or an isotropic pressure of 5 GPa can trigger an insulator-metal transition. The quasiparticle band gap can be widely tuned from 0 to more than 2.0 eV with moderate strains.

EI

英语

其他

20223412614149

Conduction bands ; Density functional theory ; Electronic structure ; Metal insulator transition ; Optical properties ; Phase diagrams ; Strain ; Tuning

Light/Optics:741.1 ; Probability Theory:922.1 ; Atomic and Molecular Physics:931.3 ; Quantum Theory; Quantum Mechanics:931.4 ; High Energy Physics:932.1 ; Materials Science:951

PHYSICS

2-s2.0-85136161887

Scopus

1.International Centre for Quantum and Molecular Structures,Department of Physics,Shanghai University,Shanghai,99 Shangda Road,200444,China
2.Department of Physics,University at Buffalo,State University of New York,Buffalo,14260,United States
3.Department of Materials Science and Engineering,Shenzhen Institute for Quantum Science and Engineering,Academy for Advanced Interdisciplinary Studies,Southern University of Science and Technology,Shenzhen,Guangdong,518055,China
4.Key Laboratory of Microelectronics and Energy of Henan Province,Henan Joint International Research Laboratory of New Energy Storage Technology,Xinyang Normal University,Henan,464000,China

Wu，Yabei,Tang，Zhao,Cruz，Greis J.,et al. Exploiting the stereoelectronic effects for selective tuning of band edge states of α-SnO: GW quasiparticle calculations[J]. Physical Review B,2022,106(8).

Wu，Yabei.,Tang，Zhao.,Cruz，Greis J..,Yang，Ya.,Zhang，Wenqing.,...&Zhang，Peihong.(2022).Exploiting the stereoelectronic effects for selective tuning of band edge states of α-SnO: GW quasiparticle calculations.Physical Review B,106(8).

Wu，Yabei,et al."Exploiting the stereoelectronic effects for selective tuning of band edge states of α-SnO: GW quasiparticle calculations".Physical Review B 106.8(2022).