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First-Principles Calculations of the Effects of Edge Functionalization and Size on the Band Gap of Be3N2 Nanoribbons: Implications for Nanoelectronic Devices
ACS Applied Nano Materials ( IF 5.3 ) Pub Date : 2020-12-23 , DOI: 10.1021/acsanm.0c02809
Aditya Dey 1 , Bhumi A. Baraiya 2 , Souren Adhikary 3 , Prafulla K. Jha 2
ACS Applied Nano Materials ( IF 5.3 ) Pub Date : 2020-12-23 , DOI: 10.1021/acsanm.0c02809
Aditya Dey 1 , Bhumi A. Baraiya 2 , Souren Adhikary 3 , Prafulla K. Jha 2
Affiliation
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First-principles calculations are carried out to address the structural stability and width-dependent electronic properties of the hydrogen (H)-, fluorine (F)-, and chlorine (Cl)-passivated armchair and zigzag nanoribbons (NRs) of beryllium nitride (Be3N2). The negative value of cohesive and edge formation energies implies the thermodynamic stability of NRs. With regard to the electronic properties, all NRs are direct band gap semiconductors and the band gap (ranging from 2.0 to 3.78 eV) strongly depends on the edge functionalization. The band gap inversely varies with the ribbon width for H-passivated NRs. Interestingly, band gap is almost width-independent for the F- and Cl-passivated NRs. The edge asymmetric effect (σ and π* orbitals) causes the lower band gap in F- and Cl-passivated NRs. The significant orbital contribution of atoms is analyzed from the projected density of states and partial charge density plots of the valence band maximum and conduction band minimum. The work function (WF) of NRs is quite sensitive to edge functionalization and confirms the tunable emission behavior of the electrons. The adjustable band gap and the WF of NRs approve their efficient applications in nanoelectronics such as field-emission and optoelectronic devices.
中文翻译:
边缘功能化和尺寸对Be 3 N 2纳米带的能带隙影响的第一性原理计算:对纳米电子器件的意义
进行第一性原理计算,以解决氮化铍(H),氟(F)和氯(Cl)钝化的扶手椅和之字形纳米带(NR)的结构稳定性和宽度依赖的电子特性的问题。是3 N 2)。内聚能和边缘形成能的负值表示NRs的热力学稳定性。关于电子性能,所有NR都是直接带隙半导体,并且带隙(范围从2.0到3.78 eV)在很大程度上取决于边缘功能化。对于H钝化的NR,带隙与带宽度成反比。有趣的是,对于F和Cl钝化的NR,带隙几乎与宽度无关。边缘不对称效应(σ和π*轨道)导致F和Cl钝化的NR中的带隙较低。从状态的预计密度和价带最大值和导带最小值的部分电荷密度图分析了原子的重要轨道贡献。NRs的功函数(WF)对边缘功能化非常敏感,并证实了电子的可调发射行为。NR的可调节带隙和WF批准了它们在纳米电子器件中的有效应用,例如场发射和光电器件。
更新日期:2021-01-22
中文翻译:
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边缘功能化和尺寸对Be 3 N 2纳米带的能带隙影响的第一性原理计算:对纳米电子器件的意义
进行第一性原理计算,以解决氮化铍(H),氟(F)和氯(Cl)钝化的扶手椅和之字形纳米带(NR)的结构稳定性和宽度依赖的电子特性的问题。是3 N 2)。内聚能和边缘形成能的负值表示NRs的热力学稳定性。关于电子性能,所有NR都是直接带隙半导体,并且带隙(范围从2.0到3.78 eV)在很大程度上取决于边缘功能化。对于H钝化的NR,带隙与带宽度成反比。有趣的是,对于F和Cl钝化的NR,带隙几乎与宽度无关。边缘不对称效应(σ和π*轨道)导致F和Cl钝化的NR中的带隙较低。从状态的预计密度和价带最大值和导带最小值的部分电荷密度图分析了原子的重要轨道贡献。NRs的功函数(WF)对边缘功能化非常敏感,并证实了电子的可调发射行为。NR的可调节带隙和WF批准了它们在纳米电子器件中的有效应用,例如场发射和光电器件。