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In this paper, the effects of F, S, Se and Te doping on the interfacial interaction and electronic structure of ZnO/graphene heterojunctions were systematically studied based on first-principles. The results show that the ZnO/graphene heterojunction layers are bonded by van der Waals force to form a stable heterojunction and an n-type Schottky barrier. The differential charge density diagram shows that the electrons of the graphene layer transfer to the ZnO layer, making the surface of the graphene layer positively charged and the surface of the ZnO layer negatively charged, forming a built-in electric field at the interface. When F atoms are added, the heterojunction presents ohmic contact. When S, Se and Te atoms are added, the contact types of the heterojunction Schottky change from n type to p type, and the height of the Schottky barrier effectively reduces, especially after Te atom is added, the height of the p type Schottky barrier reduces to 0. 48 eV, which improves the electron injection efficiency. The research results of this paper will provide reference for the design and manufacture of related. [ABSTRACT FROM AUTHOR]

Based on the first-principles calculations of density functional theory, the stability, electronic structure, and optical properties of single layer GeC, N-doped, As doped, and N-As doped GeC systems were systematically studied. The results show that the single layer GeC is a direct bandgap semiconductor with the bandgap of 2. 10 eV. Compared with the single layer GeC, the bandgap and work function of the doped system decrease, indicating that the required energy for electronic transition is relatively small in our doped system. Moreover, the light absorption coefficient of the doped system improves, and the absorption band edge has also undergone a red shift, effectively expanding the response range of the system to light and improving the absorption ability of the system to photons. In addition, the As doped GeC system not only exhibits impurity levels near the Fermi level, but also shows the optimal optical properties such as absorption coefficient, static dielectric function, and extinction coefficient in the low energy region. The above research can provide a theoretical basis for the preparation of relevant GeC photoelectric experiments. [ABSTRACT FROM AUTHOR]

In this paper, the electronic structure and magnetic properties of SnO2 doped with non-metallic elements (N) and transition metal elements (Mo, Ru, Rh, Pd) are calculated and analyzed based on the first principles approach. The results show that: the formation energy is closely related to the transition metal atomic radius, with the increase of the transition metal atomic radius, the formation energy is decreasing, where the N-Mo doping system has the lowest formation energy, so the system is the easiest to doping formation; energy band structure analysis shows that due to the number and distribution of spin up/spin down impurity energy levels of the doping system are asymmetric, the doping systems are magnetic generation; further exploration of the density of states shows that The magnetic properties of the doped system are due to the p-d orbital hybridisation between the transition metal atoms and the N atoms, the vacancies in the outermost electron orbitals and the single electron coupling. The results show that the SnO2 system is magnetic due to the introduction of doping atoms, and the doped system exhibits subferromagnetic properties, with the best magnetic moment of 1.88 μB for the N-Rh doped system, which is expected to be a good dilute magnetic semiconductor material. [ABSTRACT FROM AUTHOR]

The stability, electronic structures, work function, and optical properties of single-layer g-C3N4 and X/ g-C3N4 (X = g-C3 N4 , AlN and GaN) heterostructures were investigated using plane-wave density functional theory with ultra-soft pseudopotentials. The results show that the lattice mismatch ratio and lattice mismatch energy of X/ g-C3N4 heterojunction are very low, indicating that X/ g-C3N4 heterojunction has excellent stability. Compared with the single-layer g-C3N4, the bandgap of the X/ g-C3N4 all reduces, and the peaks and troughs of the density of states greatly improves. At the same time, X/ g-C3N4 has a redshift, which leds to an increase in the number of electrons in the excited state, making electronic transitions easier. It shows that the heterojunction is beneficial to improves the response-ability of the system to visible light, and effectively improves the photocatalytic activity of the system. Further calculations show that the work function of X/ g-C3N4 reduces and a built-in electric field is formed at the interface, which inhibits the recombination of photo-generated electron-hole pairs. This is of great benefit to the migration of carriers and the improvement of photocatalytic ability. Among them, the GaN/ g-C3 N4 heterojunction has the smallest work function, the potential difference at the interface formed a built-in electric field and the redshift is the most obvious. It can be inferred that the GaN/ g-C3 N4 heterojunction has the best photocatalytic activity. Therefore, the heterojunction proposed in this paper is an effective means to improve the photocatalytic activity of the system. [ABSTRACT FROM AUTHOR]

The electronic structure, magnetic properties and optical properties of anatase TiO2 and Cr doped anatase TiO2 ( 1/8, 1/16, 1/32) were studied by first principles GGA + U method. The calculation results show that the binding energy of Ti 0. 9375 Cr0. 0625 O2 is the smallest in all doping systems. Therefore, the stability of Ti 0. 9375 Cr0. 0625 O2 system is higher than that of Ti0. 875 Cr0. 125 O2 and Ti0. 96875 Cr0. 03125 O2, the doping of Cr leads to lattice distortion, which is beneficial to the separation of photogenerated holes and electron pairs, and improves the photocatalytic performance. At the same time, because of the interaction of Cr - 3d and 0 - 2p electrons, the doped system presents ferromagnetic properties, and with the increase of doping concentration, the system will have better ferromagnetic properties. Compared with the intrinsic TiO2, the absorption band edge of the doped system is red shifted and the spectral response range is enlarged, Moreover, with the increase of doping concentration, the light response range also increases, which effectively enhances the absorption ability of the system for visible light. [ABSTRACT FROM AUTHOR]

In this paper, the electronicstructures and magnetic properties of SnO2 doped with non-metallic elements (N) and transition metal elements (Mo, Ru, Rh, Pd) are calculated and analyzed based on the first principles approach. The results show that: the formation energy is closely related to the transition metal atomic radius, with the increase of the transition metal atomic radius, the formation energy is decreasing, where the N-Mo doping system has the lowest formation energy, so the system is the easiest to doping formation. Energy band structure analysis shows that due to the number and distribution of spin up/spin down impurity energy levels of the doping system are asymmetric, the doping systems are magnetic generation. Further exploration of the density of states shows that the magnetic properties of the doped system are due to the p-d orbital hybridisation between the transition metal atoms and the N atoms, the vacancies in the outermost electron orbitals and the single electron coupling. The results show that the SnO2 system is magnetic due to the introduction of doping atoms, and the doped system exhibits subferromagnetic properties, with the best magnetic moment of 1.88 μB for the N-Rh doped system, which is expected to be a good dilute magnetic semiconductor material. [ABSTRACT FROM AUTHOR]