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, an...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.展开更多
We ab initio investigate the interaction between the hydrogen atom and the inhomogeneous field which is induced by resonant plasmons within a metal nanostructure.Same as normal laser pulse(homogeneous field), only odd...We ab initio investigate the interaction between the hydrogen atom and the inhomogeneous field which is induced by resonant plasmons within a metal nanostructure.Same as normal laser pulse(homogeneous field), only odd-harmonic generation occurs when the bow-tie nanostructure is utilized.For the single nanotip case, the even-harmonic generation can be distinctly found in the harmonic emission spectrum.By investigating the symmetry and trajectories of different inhomogeneous fields, we demonstrate that the breaking symmetry of system can enable even high harmonic generations.展开更多
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11847094,61764001,and U1404212)the Cheung Kong Scholars Programme of China+2 种基金the Program of Changjiang Scholars and Innovative Research Team in University,China(Grant No.IRT1132)Open Project of State Key Laboratory of Superhard Materials(Jilin University)China(Grant No.201703)
文摘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.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.91850114,11774131,11604119,and 11627807)
文摘We ab initio investigate the interaction between the hydrogen atom and the inhomogeneous field which is induced by resonant plasmons within a metal nanostructure.Same as normal laser pulse(homogeneous field), only odd-harmonic generation occurs when the bow-tie nanostructure is utilized.For the single nanotip case, the even-harmonic generation can be distinctly found in the harmonic emission spectrum.By investigating the symmetry and trajectories of different inhomogeneous fields, we demonstrate that the breaking symmetry of system can enable even high harmonic generations.
