Versatile GaInO_3-sheet with strain-tunable electronic structure,excellent mechanical flexibility,and an ideal gap for photovoltaics
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摘要
Due to many remarkable physical and chemical properties, two-dimensional(2D) nanomaterials have become a hot spot in the field of condensed matter physics. In this paper, we have studied the structural, mechanical, and electronic properties of the 2D GaInO_3 system by first-principles method. We find that 2D Ga InO_3 can exist stably at ambient condition. Molecular dynamic simulations show that GaInO_3-sheet has excellent thermal stability and is stable up to1100 K. Electronic structural calculations show that GaInO_3-sheet has a band gap of 1.56 eV, which is close to the ideal band gap of solar cell materials, demonstrating great potential in future photovoltaic application. In addition, strain effect studies show that the GaInO_3-sheet structure always exhibits a direct band gap under biaxial compressive strain, and as the biaxial compressive strain increases, the band gap gradually decreases until it is converted into metal. While biaxial tensile strain can cause the 2D material to transform from a direct band gap semiconductor into an indirect band gap semiconductor,and even to metal. Our research expands the application of the Ga InO_3 system, which may have potential application value in electronic devices and solar energy.
Due to many remarkable physical and chemical properties, two-dimensional(2D) nanomaterials have become a hot spot in the field of condensed matter physics. In this paper, we have studied the structural, mechanical, and electronic properties of the 2D GaInO_3 system by first-principles method. We find that 2D Ga InO_3 can exist stably at ambient condition. Molecular dynamic simulations show that GaInO_3-sheet has excellent thermal stability and is stable up to1100 K. Electronic structural calculations show that GaInO_3-sheet has a band gap of 1.56 eV, which is close to the ideal band gap of solar cell materials, demonstrating great potential in future photovoltaic application. In addition, strain effect studies show that the GaInO_3-sheet structure always exhibits a direct band gap under biaxial compressive strain, and as the biaxial compressive strain increases, the band gap gradually decreases until it is converted into metal. While biaxial tensile strain can cause the 2D material to transform from a direct band gap semiconductor into an indirect band gap semiconductor,and even to metal. Our research expands the application of the Ga InO_3 system, which may have potential application value in electronic devices and solar energy.
Due to many remarkable physical and chemical properties, two-dimensional(2D) nanomaterials have become a hot spot in the field of condensed matter physics. In this paper, we have studied the structural, mechanical, and electronic properties of the 2D GaInO_3 system by first-principles method. We find that 2D Ga InO_3 can exist stably at ambient condition. Molecular dynamic simulations show that GaInO_3-sheet has excellent thermal stability and is stable up to1100 K. Electronic structural calculations show that GaInO_3-sheet has a band gap of 1.56 eV, which is close to the ideal band gap of solar cell materials, demonstrating great potential in future photovoltaic application. In addition, strain effect studies show that the GaInO_3-sheet structure always exhibits a direct band gap under biaxial compressive strain, and as the biaxial compressive strain increases, the band gap gradually decreases until it is converted into metal. While biaxial tensile strain can cause the 2D material to transform from a direct band gap semiconductor into an indirect band gap semiconductor,and even to metal. Our research expands the application of the Ga InO_3 system, which may have potential application value in electronic devices and solar energy.
引文
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[5]Zhang Q,Zhang H and Cheng X L 2018 Chin.Phys.B 27 027301
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[8]Chen S and Shi G Q 2017 Advanced Mater.29 1605448
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[10]Kong X K,Liu Q C,Zhang C L,Peng Z M and Chen Q W 2017 Chem.Soc.Rev.46 2127
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[14]Cava R J,Phillips J M,Kwo J,Thomas G A,van Dover R B,Carter SA,Krajewski J J,Peck W F,Marshall J H and Rapkine D H 1994 Appl.Phys.Lett.64 2071
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[24]Kresse G and Furthmuller J 1996 Phys.Rev.B 54 11169
[25]Perdew J P,Burke K and Ernzerhof M 1996 Phys.Rev.Lett.77 3865
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[27]Togo A,Oba F and Tanaka I 2008 Phys.Rev.B 78 134106
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[29]Zhang S H,Zhou J,Wang Q,Chen X S,Kawazoe Y and Jena P 2015Proc.Natl.Academy Sci.112 2372
[30]Wang Q H,Kalantar-Zadeh K,Kis A,Coleman J N and Strano M S2012 Nat.Nanotechnol.7 699
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