Effect of non-metal doping on the optoelectronic properties of ZrS2/ZrSe2 heterostructure under strain: a first-principles study.

CONTEXT: In this paper, we systematically studied the effects of non-metallic element (B, C, N, O, F) doping and biaxial stretching on the photoelectric properties of ZrS2/ZrSe2 heterostructures by using the first-principles calculation method based on density functional theory. The results show that the p-type doping is realized by B, C, and N atom doping, and the n-type doping is realized by O and F atom doping. The doping of B and C atoms produces impurity energy levels in the band gap, which affects the conductivity of the heterostructure. The band gap of N and O atom-doped heterostructures increases under tensile strain, but it is still a direct band gap. The analysis of the optical properties of the heterostructures shows that the doping of non-metallic atoms can adjust the optical absorption rate and reflectivity of the heterostructures. Under the action of tensile strain, the optical properties of the doped heterostructures have changed significantly in the low-energy region. This article provides a theoretical basis for the future application of ZrS2/ZrSe2 heterostructures. METHOD: This paper uses the first-principles calculation method based on density functional theory. The PBE exchange-correlation functional based on generalized gradient approximation (GGA) is selected for the specific calculation, and the crystal structure is geometrically optimized by the ultrasoft pseudopotential method. It is verified that when the cutoff energy of the ZrS2/ZrSe2 heterostructure is 500 eV, the K-point grid is selected to be 10 × 10 × 2 with the lowest energy, so the cutoff energy is selected to be 500 eV. The K-point grid is selected to be 10 × 10 × 2. The convergence limits for structural optimization are as follows: the maximum force between atoms is 0.01 eV/Å, the convergence threshold of the maximum energy change is set to 10-9 eV/atom, and the convergence threshold of the maximum displacement is 0.001 Å. In order to avoid the influence of atomic periodic motion between different atomic layers, a vacuum layer of 20 Å is added in the vertical direction. Considering the interaction of vdW between the interfaces, the DFT-D2 method is used to verify. The optical properties were calculated by the random phase approximation method, and the K-point grid was selected as 12 × 12 × 2.

Strain-induced modification in thermal properties of monolayer 1 T-ZrS2 and ZrS2/ZrSe2 heterojunction.

CONTEXT: This paper systematically analyzes the phonon dispersion curves of single-layer ZrS2, ZrSe2, and ZrS2/ZrSe2 heterostructures under different strains. The phonon spectra and thermal parameters of the three structures were obtained based on the density functional perturbation theory method. The upper limits of strain that different monolayers and heterojunctions can withstand were studied. The monolayers ZrSe2 and ZrS2 can withstand up to 8% biaxial tensile strain, and the ZrS2/ZrSe2 heterojunction can withstand up to 6% biaxial tensile strain. In addition, the van der Waals force of the heterojunction may cause phonon tearing in the vertical direction. The application of biaxial tensile strain can adjust the thermal properties of the system to a large extent, which is similar to the strain effect in the pristine case. When the temperature rises, the entropy enthalpy of the three structures also gradually increases, the free energy gradually decreases, and the heat capacity of the system gradually increases until it tends to be stable. Taking single-layer ZrS2 as an example, we analyzed the change curve of thermal properties of single-layer ZrS2 under tensile strain. The results show that with the gradual increase of strain, the crystal's entropy, enthalpy, and free energy change differently. In addition, the heat capacity increases slowly under high temperatures. When all systems reach the limit strain, the phonon spectrum appears to have an imaginary frequency, and the thermal properties decrease significantly. METHODS: This paper uses the first-principle calculation method based on density functional theory, and the PBE exchange-correlation function based on generalized gradient approximation (GGA) is selected for a specific calculation. The density functional perturbation theory (DFPT) calculates the full kinetic matrix. Because the lattice constants of ZrS2 and ZrSe2 are similar and have similar periodicity, the corresponding unit cells are used for structural optimization and property calculation. The Brillouin zone is integrated using the K points generated by the Monkhorst-pack method. For single-layers ZrS2 and ZrSe2, 8 × 8 × 1 K-point grid is selected, and for ZrS2/ZrSe2 heterojunction, 8 × 8 × 2 K-point grid is selected. A vacuum layer of 30 Å was added in the vertical direction to avoid interlayer interaction. The non-conservative pseudopotential method is used to optimize the structure, and the optimization convergence is set as follows: the cutoff energy is set to 700 eV, the convergence threshold of the maximum force between atoms is 0.01 eV/Å, the convergence threshold of the maximum energy change is set to 1 × 10-9 eV, and the convergence threshold of the maximum displacement is 0.001 Å.

Strain-induced effects on the optoelectronic properties of ZrSe2/HfSe2 heterostructures.

CONTEXT: Two-dimensional semiconductor materials have received much attention in recent years due to their wide variety of applications in the field of nano-optoelectronic devices. In this project, we applied stresses ranging from -6 to +6% to the ZrSe2/HfSe2 heterostructure and systematically investigated its electrical and optical properties. It is discovered that stress can effectively modulate the forbidden bandwidth of the ZrSe2/HfSe2 heterojunction; whereas, under compressive stress, the forbidden bandwidth of the material decreases further until the bandgap is zero, leading to the material's transformation from semiconductor to metal. The forbidden band gap of the ZrSe2/HfSe2 heterojunction increases with increasing horizontal biaxial tensile strain. We discovered that the light absorption performance of this heterostructure is significantly better than that of its similar monomolecular layer and that its light absorption intensity can reach an order of magnitude of 104. Under compressive and tensile stresses, the ZrSe2/HfSe2 heterojunctions exhibit different degrees of red or blue shift. The results indicate that constructing ZrSe2/HfSe2 heterojunctions and applying horizontal biaxial stresses to them can significantly modulate the optoelectronic properties of the materials. ZrSe2/HfSe2 heterojunction is a new type of high-performance photogenerated carrier transport device with a wide range of applications. METHODS: The calculations in this study are carried out the first principles approach of density functional theory, as implemented in the CASTEP module of Materials-Studio2019. The researchers used an ultrasoft reaction potential to calculate the interactions between the ion core and the electrons and applied the Perdew-Burke-Ernzerhof (PBE) and the generalized gradient approximation (GGA) to perform the calculations. The Monkhorst-Pack technique was employed to create the k-point samples utilized for integration on the Brillouin zone, and the k-point grid was uniformly 6 × 6 × 1. In addition, in order to avoid interactions between the atomic layers affecting the properties and stability of the material, such interactions were prevented by adding a 30 Å vacuum layer. Using a plane-wave energy cutoff of 500 eV and the convergence accuracy of the iterative process was set to 1 × 10-5 eV to ensure the accuracy of the computational results, and in addition. The maximum stress in the lattice was limited to less than 0.05 GPa or the interaction force between neighboring atoms was lower than 0.03 eV/Å. For the calculation of the properties of the optical properties, a k-point grid of 18 × 18 × 1 is used for optimization, and the polarization direction of the material is not taken into account, considering that the material is isotropic. This study proposes to apply the Tkatchenko-Scheffler (TS) dispersion correction method in DFT-D to appropriately represent the interlayer van der Waals interaction forces to solve inaccuracies in the computation of van der Waals interactions via density functional theory.

Effect of doping and defects on the optoelectronic properties of ZrSe2 based on the first principle.

CONTEXT: Based on the first principles under the framework of density functional theory, it calculates the effect of vacancy defects in single Zr and single Se atoms and the replacement of Se atoms in ZrSe2 with O, Se, and Te atoms on the optoelectronic properties of monolayer ZrSe2, including geometry, energy band structure, electronic density of states, and optical properties. The doping of the three non-metallic atoms was n-type doping for the O and S atoms and p-type doping for the Te atom. Defects in the Zr atoms and O-atom doping significantly affect the peak reflectance and absorption coefficient of the ZrSe2 system. METHODS: All Density Functional Theory calculations were carried out using the CASTEP module in the Materials-Studio (MS) software. The generalized gradient approximation plane-wave pseudopotential method and the Perdew-Burke-Ernzerfhof (PBE) generalized function were used for structural optimization and total energy calculation of the defect and doping systems. After convergence tests, the plane wave truncation energy was set to 500 eV, and the Brillouin zone K-point grid was set to 4 × 4 × 1. The atomic energy convergence criterion is 1.0 × 10-6 eV/atom, the interatomic interaction force convergence criterion is 0.02 eV/Å, the maximum atomic displacement convergence criterion is 0.001 Å, and the internal crystal stress convergence criterion is 0.05 GPa. In order to avoid the influence of the interaction forces between the layers, a vacuum layer of 15 Å is placed in the Z-axis direction.

Performance of the mid-infrared Q-switched LD side-pumped Er:YSGG MOPA laser.

We report on a laser-diode (LD)-pumped master-oscillator power amplifier (MOPA) mid-infrared laser system based on an LD side-pumped Er:YSGG seed laser that can operate in both free-running and Q-switched regimes. In the free-running mode of the seed laser, the maximum amplified single-pulse energy was 83.4 mJ. In Q-switched mode of the seed laser, a maximum single-pulse energy of 7.8 mJ was achieved at 100 Hz repetition rate with the pulse width of 90 ns, corresponding to the peak power of 86.7 kW and the single-pass amplification factor of 1.66. The results indicate that the LD side-pumped MOPA structure is an effective way to realize a nanosecond ∼3µm mid-infrared laser with high repetition rate and high pulse energy.

1.14†kW peak power mid-infrared Er:YAG planar waveguide MOPA laser.

We report on a quasi-continuous Er:YAG planar waveguide laser operated at 2.94 µm based on the major oscillator power amplification configuration. With the total pump peak power of 32.01 kW, a maximum output peak power of 1.14 kW was obtained at the seed injection peak power of 184.4 W operated at 400µs, 40 Hz. Furthermore, the numerical simulation results indicate that better performance of the laser could be obtained with the higher injected seed laser power. To the best of our knowledge, this is the first experimental demonstration of 2.94 µm planar waveguide laser with an Er doped host material.

Enhanced high-slope-efficiency and high-power LD side-pumped Er:YSGG laser.

We designed a high-slope-efficiency and high-power laser diode (LD) side-pump Er:YSGG laser based on the analysis for the effect of the crystal dimension and the LD distribution on the temperature and energy distributions in laser crystal. A maximum output power of 34.9 W for a 2.8 µm mid-infrared laser was achieved at 200A, 120 Hz, and 500 µs pulse width, corresponding to the slope efficiency of 13.7% and optical-optical efficiency of 12.7%. Moreover, the beam quality $M_x^2/M_y^2$Mx2/My2 factors of the laser were measured to be 5.15/5.19 and the far-field divergences ${\Theta _x}/{\Theta _y}$Θx/Θy were 9.52/9.75 mrad.

208 W all-solid-state sodium guide star laser operated at modulated-longitudinal mode.

A 208 W all-solid-state modulated-longitudinal-mode quasi-continuous-wave sodium guide star (SGS) laser was developed by sum-frequency of a 1064 nm laser and a 1319 nm laser. The laser contained two spectral lines separated by 1.72 GHz for re-pumping the sodium atoms. To suppress absorption saturation effect of the sodium atoms induced by the high light intensity, we used a white noise generator to modulate the 1064 nm single frequency seed laser in the frequency domain. The line width of the modulated-longitudinal-mode 589 nm laser was maximally broadened to 0.74 GHz compared to the initial line width of ~0.30 GHz. A bright SGS with photon return flux of 56800 photons/s/cm2 during the pulse length was obtained.

110 W 1678 nm laser based on high-efficiency optical parametric interactions pumped by high-power slab laser.

This Letter presents a high-efficiency optical parametric amplifier pumped by a high-power slab laser with approximate uniform rectangular distribution. By optimizing the overlapping, spectrum matching, and pulse synchronization for the pump and signal lasers, output power of 110.8 W at 1678 nm with corresponding conversion efficiency of 32.3% was achieved in addition to sufficient usage of the effective area in MgO doped periodically poled lithium niobate crystal. It could also provide a designable and tunable wavelength of the amplified laser in a wide infrared region.

High-power and widely tunable mid-infrared optical parametric amplification based on PPMgLN.

We report on a high-power and widely tunable optical parametric amplifier (OPA) based on PPMgLN and pumped by a pulsed 1.064 µm MOPA laser. The operating wavelength of the OPA system is continuously tunable from 2.68 to 3.07 µm by adjusting the temperature of PPMgLN crystals, with average output power varying from 74.6 to 66.7 W for 310 W of pump power, corresponding to an optical-to-optical conversion efficiency of ∼22.8% at 2.68 µm and ∼20.5% at 3.07 µm, respectively. Output beam quality factor (M2) of the OPA was measured to be <4 over the whole tuning range.

High-power, narrow-bandwidth mid-infrared PPMgLN optical parametric oscillator with a volume Bragg grating.

We report on a high-power, narrow spectral bandwidth 2.907 µm PPMgLN optical parametric oscillator (OPO) pumped by a 1.064 µm pulsed Nd:YAG MOPA laser source. Free-running operation of the OPO exhibits maximum average output power of 71.6 W at 2.907 µm with a slope efficiency of 26.7%. Broad 2.907 µm spectral bandwidth of the free-running OPO was suppressed from ~9 nm to less than 0.7 nm by using a VBG as one cavity mirror. The maximum average power was 51.7 W at 2907.55 nm for the spectrum-narrowed OPO, corresponding to a slope efficiency of 22.5%. Continuously tunable ranges of ~8 nm around 2.907 µm had been achieved via adjusting the temperatures of the VBG and PPMgLN accordingly.

High-efficiency mid-infrared optical parametric oscillator based on PPMgO:CLN.

The experimental results of a high-efficiency mid-IR laser are presented on a quasi-phase-matched single-resonated optical parametric oscillator in PPMgO:CLN pumped by a 1064 nm laser of an elliptical beam. The pump source was an acousto-optical Q-switched cw-diode-side-pumped Nd:YAG laser. The beam polarization matched the e-ee interaction in PPMgO:CLN. When the crystal was operated at 110 degrees C and the pump power was 104 W with a repetition rate of 7 kHz, average output powers of 16.7 W at 3.84 microm and 46 W at 1.47 microm were obtained. The slope efficiency of the 3.84 microm laser with respect to the pump laser was 19.1%. The M(2) factors of the 3.84 mum laser were 2.03 and 5.89 in the parallel and perpendicular directions, respectively.