oscale devices.In the present work,we investigate the electronic structures of germanane/antimonene vdW heterostructure in response to normal strain and an external electric field by using the first-principles calcula...oscale devices.In the present work,we investigate the electronic structures of germanane/antimonene vdW heterostructure in response to normal strain and an external electric field by using the first-principles calculations based on density functional theory(DFT).The results demonstrate that the germanane/antimonene vdW heterostructure behaves as a metal in a[1,,0.6]V/A range,while it is a direct semiconductor in a[0.5,0.2]V/A range,and it is an indirect semiconduc-tor in a[0.3,1.0]V/A range.Interestingly,the band alignment of germanane/antimonene vdW heterostructure appears astype-II feature both in a[0.5,0.1]range and in a[0.3,1]V/A range,while it shows the type-I character at 0.2 V/A.In ad-dition,we find that the germanane/antimonene vdW heterostructure is an indirect semiconductor both in an in-plane biaxial strain range of[[5%,,3%]and in an in-plane biaxial strain range of[3%,5%],while it exhibits a direct semiconductor character in an in-plane biaxial strain range of[2%,2%].Furthermore,the band alignment of the germanane/antimonene vdW heterostructure changes from type-II to type-I at an in-plane biaxial strain of 3%.The adjustable electronic structure of this germanane/antimonene vdW heterostructure will pave the way for developing the nanoscale devices.展开更多
Surface modification may be an effective means for controlling the properties of germanane, i.e., hydrogenated germanene. In this work, we investigate the formation, stability, structure and electronic properties of s...Surface modification may be an effective means for controlling the properties of germanane, i.e., hydrogenated germanene. In this work, we investigate the formation, stability, structure and electronic properties of surface-modified germanane that results from the hydrogermylation, alkoxylation, aminization or phenylation of germanane. By assuming the typical organic surface coverage of -33%, we have com- pared organically surface-modified germanane with germanene and germanane in the framework of density functional theory. It is found that organically surface-modified germanane may all stably exist despite the endothermic nature of organic surface modification. Organic surface modification leads to the de- crease of the Ge--Ge bond length and the Ge--Ge-Ge bond angle ofgermanane, while causing the buckling distance of germanane to increase. Hydrogenation makes germanene change from a semimetal to a direct- bandgap semiconductor. Organic surface modification further impacts the band structure of the resulting germanane. Hydrogermylated/alkoxylated germanane is a direct-bandgap semiconductor, while aminated/ phenylated germanane is an indirect-bandgap semiconductor. All the organic surface modification gives rise to the increase of the bandgap of germanane.展开更多
The study of energetics, structural, the electronic and optical properties of Ga and As atoms substituted for doped germanane monolayers were studied by first-principles calculations based on density functional theory...The study of energetics, structural, the electronic and optical properties of Ga and As atoms substituted for doped germanane monolayers were studied by first-principles calculations based on density functional theory. Both of the two doping are thermodynamically stable. According to the band structure and partial density of the states, gallium is p-type doping. Impurity bands below the conduction band lead the absorption spectrum moves in the infrared direction. Arsenic doping has impurity level passing through the Fermi level and is n-type doping. The analysis of optical properties confirms the value of bandgap and doping properties.展开更多
Hydrogenated two-dimensional(2D)materials have gained significant attention due to their tunable properties,which can be engineered through various functionalization techniques.This review discusses hydrogenated Xenes...Hydrogenated two-dimensional(2D)materials have gained significant attention due to their tunable properties,which can be engineered through various functionalization techniques.This review discusses hydrogenated Xenes,a new class of fully hydrogenated mono-elemental 2D materials,including graphane,germanane,silicane,and stanane.Hydrogenation enhances the properties of Xenes,making them transparent,mechanically strong,electrically conductive,and rare.These materials off er a unique combination of characteristics that make them highly desirable for a variety of advanced applications in energy storage,organic electronics,and optoelectronics.Xenes such as silicane and germanane are semiconductors with tunable bandgaps,making them ideal for use in transistors,logic circuits,and sensors.Their electronic and optical properties can be finely adjusted,allowing them to be used in high-performance devices like LEDs,solar cells,and photodetectors.Furthermore,hydrogenated Xenes show potential in applications like batteries,supercapacitors,hydrogen storage,piezoelectricity,and biosensing,owing to their high surface area and versatility.This review also explores the impact of various hydrogenation techniques,including plasma treatment,wet chemical methods,and electrochemical hydrogenation,on the electronic,mechanical,thermal,optical,and magnetic properties of these materials.Advanced characterization techniques,such as X-ray absorption spectroscopy(XANES),have provided valuable insights into the electronic structure and bonding environments of these materials.Finally,the paper highlights the challenges and limitations of hydrogenation,including structural instability and environmental concerns,while discussing the future prospects and advancements needed to harness the full potential of hydrogenated 2D materials.This review serves as a comprehensive resource for researchers aiming to explore the applications of hydrogenated Xenes in next-generation technologies.展开更多
基金Project supported by the National Natural Science Foundation of China(Grant No.11864011).
文摘oscale devices.In the present work,we investigate the electronic structures of germanane/antimonene vdW heterostructure in response to normal strain and an external electric field by using the first-principles calculations based on density functional theory(DFT).The results demonstrate that the germanane/antimonene vdW heterostructure behaves as a metal in a[1,,0.6]V/A range,while it is a direct semiconductor in a[0.5,0.2]V/A range,and it is an indirect semiconduc-tor in a[0.3,1.0]V/A range.Interestingly,the band alignment of germanane/antimonene vdW heterostructure appears astype-II feature both in a[0.5,0.1]range and in a[0.3,1]V/A range,while it shows the type-I character at 0.2 V/A.In ad-dition,we find that the germanane/antimonene vdW heterostructure is an indirect semiconductor both in an in-plane biaxial strain range of[[5%,,3%]and in an in-plane biaxial strain range of[3%,5%],while it exhibits a direct semiconductor character in an in-plane biaxial strain range of[2%,2%].Furthermore,the band alignment of the germanane/antimonene vdW heterostructure changes from type-II to type-I at an in-plane biaxial strain of 3%.The adjustable electronic structure of this germanane/antimonene vdW heterostructure will pave the way for developing the nanoscale devices.
基金mainly supported by the National Basic Research Program of China(973 program,Grant No.2013CB632101)the National Natural Science Foundation of China(Grant Nos.61222404 and 61474097)Partial support is provided by the Fundamental Research Funds for Central Universities(Grant No.2014XZZX003-09)
文摘Surface modification may be an effective means for controlling the properties of germanane, i.e., hydrogenated germanene. In this work, we investigate the formation, stability, structure and electronic properties of surface-modified germanane that results from the hydrogermylation, alkoxylation, aminization or phenylation of germanane. By assuming the typical organic surface coverage of -33%, we have com- pared organically surface-modified germanane with germanene and germanane in the framework of density functional theory. It is found that organically surface-modified germanane may all stably exist despite the endothermic nature of organic surface modification. Organic surface modification leads to the de- crease of the Ge--Ge bond length and the Ge--Ge-Ge bond angle ofgermanane, while causing the buckling distance of germanane to increase. Hydrogenation makes germanene change from a semimetal to a direct- bandgap semiconductor. Organic surface modification further impacts the band structure of the resulting germanane. Hydrogermylated/alkoxylated germanane is a direct-bandgap semiconductor, while aminated/ phenylated germanane is an indirect-bandgap semiconductor. All the organic surface modification gives rise to the increase of the bandgap of germanane.
文摘The study of energetics, structural, the electronic and optical properties of Ga and As atoms substituted for doped germanane monolayers were studied by first-principles calculations based on density functional theory. Both of the two doping are thermodynamically stable. According to the band structure and partial density of the states, gallium is p-type doping. Impurity bands below the conduction band lead the absorption spectrum moves in the infrared direction. Arsenic doping has impurity level passing through the Fermi level and is n-type doping. The analysis of optical properties confirms the value of bandgap and doping properties.
基金partially supported by the financial supports from Aaivalayam-DIRAC,Indiathe Science and Technology Development Fund(Nos.007/2017/A1 and 132/2017/A3),Macao Special Administration Region(SAR),China+2 种基金National Natural Science Fund(Nos.61875138,61435010,and 6181101252)Science and Technology Innovation Commission of the Shenzhen(Nos.KQTD2015032416270,JCYJ20150625103619275,and JCYJ20170811093453105)research funding from the Ministry of Science and Higher Education of the Russian Federation(Ural Federal University project within the Priority 2030 Program)。
文摘Hydrogenated two-dimensional(2D)materials have gained significant attention due to their tunable properties,which can be engineered through various functionalization techniques.This review discusses hydrogenated Xenes,a new class of fully hydrogenated mono-elemental 2D materials,including graphane,germanane,silicane,and stanane.Hydrogenation enhances the properties of Xenes,making them transparent,mechanically strong,electrically conductive,and rare.These materials off er a unique combination of characteristics that make them highly desirable for a variety of advanced applications in energy storage,organic electronics,and optoelectronics.Xenes such as silicane and germanane are semiconductors with tunable bandgaps,making them ideal for use in transistors,logic circuits,and sensors.Their electronic and optical properties can be finely adjusted,allowing them to be used in high-performance devices like LEDs,solar cells,and photodetectors.Furthermore,hydrogenated Xenes show potential in applications like batteries,supercapacitors,hydrogen storage,piezoelectricity,and biosensing,owing to their high surface area and versatility.This review also explores the impact of various hydrogenation techniques,including plasma treatment,wet chemical methods,and electrochemical hydrogenation,on the electronic,mechanical,thermal,optical,and magnetic properties of these materials.Advanced characterization techniques,such as X-ray absorption spectroscopy(XANES),have provided valuable insights into the electronic structure and bonding environments of these materials.Finally,the paper highlights the challenges and limitations of hydrogenation,including structural instability and environmental concerns,while discussing the future prospects and advancements needed to harness the full potential of hydrogenated 2D materials.This review serves as a comprehensive resource for researchers aiming to explore the applications of hydrogenated Xenes in next-generation technologies.
