Doped Gallium Nitride Research Articles

Low-dose neutron irradiation effects on the elastoplastic deformation mechanisms of aluminum-doped gallium nitride under contact loading

The elastoplastic deformation mechanisms of irradiated aluminum (Al)-doped gallium nitride (GaN) under contact loading are investigated in this work using the nanoindentation simulations, which is of great significance for understanding the mechanical properties of the Al-doped GaN and guiding the design of durable and high-performance GaN-based devices. The mechanical behaviors of the Al-doped GaN with different doping concentrations are analyzed, including the indentation hardness, Young's modulus, elastic recovery rates, phase transformations, and stress distribution. It is found that Al doping increases their hardness, Young's modulus, and elastic recovery rates, and leads to an enlargement of the phase transformation regions, which is dominated by the high coordination number (CN) phase transformations. Furthermore, the effects of low-dose neutron irradiation on their elastoplastic deformation mechanisms are studied by triggering cascade collisions within the structure. When subjected to such irradiation, structural changes occur in the Al-doped GaN, their indentation hardness, Young's modulus, and elastic recovery rates increase remarkably, and its phase transformation mechanism is changed remarkably. The dislocation behaviors of the doped and undoped GaN are different under neutron irradiation. This study is important for capturing the mechanical stability and integrity of Al-doped GaN in an irradiation environment, as well as developing GaN-based devices with superior irradiation resistance.

Enhanced breakdown voltage for p-GaN gate AlGaN/GaN HEMT on AlN/Si with triple trenches: A simulation study

This study presents an analysis of an AlGaN/GaN high-electron-mobility transistor (HEMT) with a triple-trench structure (TT-HEMT) for the enhancement of breakdown voltage, which is often limited by the high electric field near the gate edge. Using COMSOL Multiphysics, simulations were run, with trenches made of gallium nitride (GaN) constructed between the GaN and aluminum nitride (AlN) nucleation layers. Each trench was positioned directly beneath the source, gate, and drain contacts. Under the metal gate, a p-type doped GaN cap is added to produce an enhancement mode device, which is more desirable in high-power applications. The results indicate that the effective dispersion of the electric field distribution enhances the breakdown voltage of the device by 70 % in comparison to a conventional HEMT. Additionally, the impact of various design parameters, such as the p-GaN doping concentration and the metal gate work function on the electrical performance, was also investigated. Overall, the proposed device structure exhibits superior electrical properties for high-power applications.

Vertical InGaN Light-Emitting Diode with Hybrid Distributed Bragg Reflectors.

A vertical-type InGaN light-emitting diode with a resonant cavity was demonstrated with a 9 μm aperture size and a short cavity formed by hybrid distributed Bragg reflectors (DBRs). The approach involved designing epitaxial structures and utilizing an electrochemical etching process to convert heavily doped n-type gallium nitride (n+-GaN) layers into porous GaN layers as a porous-GaN DBR structure. Thirteen pairs of the conductive porous-GaN:Si/GaN:Si DBR structure provided a vertical current path in a vertical-type light-emitting diodes (LED) structure. The LED epitaxial layers were separated from sapphire for membrane-type LED structures through a laser lift-off process. During the free-standing membrane fabrication process, the dielectric DBR deposited on ITO/p-GaN:Mg layers was inverted from top to bottom, thereby establishing the concept of higher reflectivity for the bottom DBR compared to the porous-GaN DBR. The physical cavity length was reduced from about 2.3 μm for the LED membrane to 0.74 μm for the membrane-type LED with the embedded porous-GaN DBR structure. The divergent angles and line width of EL emission light were reduced from 124°/31.7 nm to 44°/3.3 nm due to the resonant cavity effect. The membrane-type LED structures with hybrid DBRs consisted of small divergent angles, narrow line width, and vertical current injection properties that have potential for directional emission light sources and vertical-cavity surface-emitting diode laser applications.

Defect evolution induced by low-dose neutron irradiation and elastoplastic deformation mechanism of indium-doped GaN materials

The low-dose neutron irradiation defect evolution and nanoindentation response of indium (In)-doped gallium nitride (GaN) materials are investigated in this work, which is of great significance for improving the reliability and safety of nitride semiconductors in neutron irradiation environments, as well as for clarifying their mechanical properties. A numerical simulation approach based on molecular dynamics (MD) is utilized to construct wurtzite GaN models comprising Indium doping concentrations up to 2 %. Nanoindentation simulations are performed to analyze the elastoplastic deformation mechanisms of the c-plane and m-plane In-doped GaN materials. The low-dose neutron irradiation process of In-doped GaN is further simulated, and its structural changes and defects evolution are analyzed. The indentation hardness of the c-plane GaN decreases and its Young's modulus increases as the doping concentration increases. Increases in both the indentation hardness and Young's modulus are seen for the m-plane GaN with the increasing doping concentration. Moreover, the doping of indium suppresses the plastic deformation both in the c-plane and m-plane GaNs. Two types of prismatic loops formation mechanisms are unraveled, i.e. the “nested shear loops pinch-off” mechanism in the m-plane perfect GaN, and the “lasso-shape shear loop pinch-off” mechanism in the m-plane In-doped GaN. When subject to low-dose neutron irradiation, In-doped GaN materials exhibit higher resistance to the generation of irradiation defects. As the doping concentration increases, the amounts of phase transformation, Frenkel pairs, and amorphization decrease.

Wear behaviors and plastic deformation mechanisms induced by nano-grinding of indium-doped gallium nitride single crystal

The wear behaviors and plastic deformation mechanisms of indium (In)-doped gallium nitride (GaN) induced by nano-grinding are investigated in this work, which is of great significance for improving the quality and precision of the machined surface of the nitride semiconductor, as well as for elucidating their mechanical properties during the nano-grinding process. A numerical simulation approach based on molecular dynamics (MD) is used to carry out a comparative analysis of the nano-grinding process for the undoped and In-doped GaN by analyzing the machined surface morphology, formation mechanisms of the subsurface damage (SSD) layer, dislocation behaviors, and residual stress. In addition, the effects of material temperature and grinding speed on the nano-grinding process of the In-doped GaN are investigated. Compared to the undoped GaN, indium doping increases the pile-ups and chips on both sides of the abrasive, the roughness of the machined surface, and the coefficient of friction. Moreover, it reduces the thickness of the SSD layer and restricts the occurrence of phase transformations. Indium doping also weakens the dislocation interactions and reduces the generation of dislocation entanglements as well as wall-like dislocations. Furthermore, it decreases the maximum value of the residual stress and increases the area of high residual stress regions. The wear behaviors and plastic deformation mechanisms of In-doped GaN are quite sensitive to material temperature, but not much influenced by grinding speed.

Adsorption, excitation analysis, and sensor properties of heteroatoms (S, P, Si) encapsulated gallium nitride nanotube for hexanol application: A computational approach

This study focuses on tunning the electronic behavior of heteroatoms (S, Si, P) doped gallium nitride nanotube (GaNNT) as a sensor material for detection and adsorption of hexanol (HXN) using density functional theory (DFT) at the B3LYP-gd3bj/def2svp level of theory. The calculated adsorption energies (−0.757, −0.956, and −0.603 eV for HXN_S@GaNNT, HXN_P@GaNNT, and HXN_Si@GaNNT, respectively) demonstrate a strong binding between the adsorbate and the surface, with phosphorus-doped GaNNT exhibiting the strongest adsorption. Non-covalent interactions, particularly π-π stacking, were observed in the HXN_S@GaNNT and HXN_P@GaNNT complexes, while the interaction of HXN with Si@GaNNT demonstrated strong interactions. Furthermore, the investigation of Hole-electron, Optical gap, and Exciton energy revealed a decreasing trend in exciton energy (HXN_Si@GaNNT > HXN_P@GaNNT > HXN_S@GaNNT) associated with weaker electron-hole interactions. HXN_P@GaNNT exhibited heightened electron-accepting potency, suggesting better sensor performance. The fraction of electron transfer (FET) values (0.355, 0.657, and 0.493 eV for HXN_S@GaNNT, HXN_P@GaNNT, and HXN_Si@GaNNT, respectively) indicated that HXN_P@GaNNT had superior sensor potential due to a higher FET value. This material holds promise for highly sensitive sensor applications, particularly in detecting trace amounts of specific gases or monitoring subtle environmental changes.

Nanosensor of gallium nitride for methanol adsorption for producing hydrogen: A computational chemistry study

The selective hydrogen production from methanol on the graphitic-like gallium nitride (GaN) and carbon doped gallium nitride (C–GaN) nanosheets has been challenged using the density functional theory (DFT) method. In this work, we report that GaN and C-doped GaN can catalyze the direct producing hydrogen (H2) of methanol (CH3OH) through Langmuir adsorption. The changes of charge density have shown a more important charge transfer for C-doped GaN compared to GaN which act both as the electron acceptor while CH3OH molecules in water act as the stronger electron donors through adsorption on the GaN and C-doped GaN surfaces. The adsorption of CH3OH molecules on the GaN and C-doped GaN surfaces represented spin polarization in the GaN and C-doped GaN which can be employed as thee magnetic sensors for running the reaction of H2 producing. The partial electron density states based on “PDOS” graphs have explained that the CH3OH states in both of GaN and C-doped GaN nanosheets, respectively, have more conduction bands between −5 eV to −10 eV. The simulated distribution functions of CH3O@GaN and CH3O@C–GaN complexes exhibits that the bond lengths of O–Ga in CH3O–GaN complex is 1.99 Å and O–C in CH3O–C–GaN complex is 1.43 Å. Besides, the plot for electric potential versus atomic charge has been shown around carbon doping of the GaN which presents the electron accepting characteristics of this element via the electron donor of oxygen atom of hydroxyl group in CH3OH with linear relation coefficient of R2 = 0.9948. GaN and C–GaN nanosheets seem to have enough efficiency for adsorption CH3OH molecules through charge transfer from oxygen to the gallium and carbon elements due to intra-atomic and interatomic interactions.

Metals (Cu, Ag, Au) encapsulated gallium nitride nanotubes (GaNNTs) as sensors for hexabromodiphenyl ether (HBDE) emerging organic pollutant: A computational study

This study is aimed at investigating the potential of transition metals (Cu, Ag, Au) doped gallium nitride nanotubes (GaNNTs) as sensor materials for the enhanced detection of hexabromodiphenyl ether (HBDE) an emerging organic pollutant that has been linked to several health problems, including developmental and neurological disorders, hormonal imbalances, and cancer. Using the density functional theory (DFT) method at the B3LYP-D3(BJ)/def2SVP level of theory, the potential of pristine and metal (Ag, Au, and Cu) doped gallium nitride (GaNNT) nanotube to sense and detect HBDE was evaluated. The interaction of HBDE on the surface was evaluated at two sites, the bromine (Br) and oxygen (O) sites to evaluate the best conformation adsorption. The results showed that the Br site was the preferred sites of adsorption with binding energies of −43.926 kcal/mol, −43.926 kcal/mol, −43.926 kcal/mol and −31.376 kcal/mol for HBDE_Br_Ag@GaNNT, HBDE_Br_Au@GaNNT, HBDE_Br_Cu@GaNNT and HBDE_Br_@GaNNT respectively. The mechanism of surface adsorption was found to be chemisorption and doping of GaNNT surface with metals was found to enhance the conductivity and sensitivity of the surface towards the adsorbent. The result of the thermodynamic assay also affirmed the spontaneous and favorable nature of the surface and adsorbent. Overall, the various analysis considered so far, points that pristine and metal functionalized GaNNT could be used as potential materials to sense HBDE.

Single-metal (Cu, Ag, Au) encapsulated gallium nitride nanotube (GaNNT) as glucose nonenzymatic nanosensors for monitoring diabetes: Perspective from DFT, visual study, and MD simulation

Developing a diabetes biomarker detector would benefit both current and potential diabetes patients. Therefore, in this present study, metals (Ag, Au, and Cu) doped gallium nitride nanotube (GaNNT) were designed and simulated for the monitoring of diabetes via its biomarkers: alpha-D-glucose (α-DGlu) and beta-D-glucose (β-DGlu) within the framework of first-principles density functional theory (DFT) method at the B3LYP-D3(BJ)/def2-SVP level of theory. Our calculations show that in the gas phase, α-DGlu is best adsorbed on the Au@GaNNT surface with an adsorption energy of −1.812 eV, while β-DGlu adsorbs best on Ag@GaNNT surface, having an adsorption energy of −6.736 eV. In the aqueous phase, comparable Eads values were obtained on the adsorption of β-DGlu. However, β-Au@GaNNT produced an Eads of −6.098 eV, which is higher than others. α-DGlu, on the other hand, was best adsorbed in Au@GaNNT with an Eads of −1.815 eV. The results of the adsorption energy calculations and the calculated recovery time are in good agreement, which suggests that studied nanotubes can be employed as reusable sensors. As a result, considered surfaces provide excellent candidates for the detection of diabetes.

Adsorption and sensing of CS2, H2S and COS gases by pure and metal (Cr, Fe, Ni and Zn) doped GaN nanosheets: a DFT-D study

ABSTRACT The performance of the pure and metal (Cr, Fe, Ni and Zn) doped gallium nitride nanosheets (GaNNSs) for adsorption and sensing of CS2, H2S and COS gases were scrutinised at the Grimme-corrected PBE/DNP level of theory. The range of adsorption energies for CS2 gas was between −5.51 to −16.57 kcal mol−1 for MGa-GaNNS and −18.32 to −65.02 kcal mol−1 for MN-GaNNS so that the highest CS2 adsorption capability was predicted for CrNGaNNS. Based on the adsorption energies for H2S gas (−3.70 to −10.17 kcal mol−1 for MGa-GaNNS and −9.93 to −53.40 kcal mol−1 for MN-GaNNS), CrNGaNNS was estimated to be more suitable for H2S adsorption. The adsorption energies for COS gas on the MGa-GaNNS (−6.26 to −9.18 kcal mol−1) were smaller than those found for MN-GaNNS (−9.83 to −40.80 kcal mol−1), indicating that the capability of FeNGaNNS for COS adsorption is greater than other doped-GaNNSs. From the calculated electronic properties of doped-GaNNSs, it was found that FeNGaNNS could be more suitable for sensing CS2 and H2S gases and CrNGaNNS for the detection of COS gas. The results of the present research make predictions about the most promising systems for sensing and capturing CS2, H2S and COS toxic gases.

Modulating spintronic properties of transition metals doped GaN nanotubes with high Curie temperature

AbstractBetween the ferromagnetic semiconductors of the III‐V group, the transition metals (TMs) doped gallium nitride (Ga, TM)N diluted magnetic semiconductor (DMS) shows the most well‐understood and promising applications in spintronic, due to its high Curie temperature. In this research, electronic and magnetic properties of pure armchair (3, 3) and zigzag (5, 0) gallium nitride nanotubes (GaNNTs) and doped with TMs are investigated using the spin‐polarized density functional theory. The spin‐polarized DOS revealed that pure zigzag and armchair GaNNTs are nonmagnetic semiconductors with a direct and indirect bandgap, respectively, in contrast, TMs doped GaNNTs are DMS or half metals (HM). Our results show a high Curie temperature of more than 823 K for Cr and Mn doping, indicating may be good room‐temperature ferromagnetic material for spintronic applications in the future. 11% Cr and Mn atoms doped (3, 3) GaNNT are HM with 100% spin polarization and appear to be good candidates for spintronic applications and especially as spin filter devices.

Transition metals (Fe, Ni and Zn) doped GaN nanosheets and their adsorption performance towards SO2 and NO2 toxic gases: A DFT-D approach

The emissions of SO2 and NO2 gases in the atmosphere through different sources can cause environmental problems such as air pollution and acid rain. The electronic properties of gallium nitride nanosheets (GaNNSs) as a semiconductor material can be tuned by transition metals doping. In this work, the adsorption performance of M (M = Fe, Ni and Zn) doped gallium nitride nanosheets (GaNNSs) towards SO2 and NO2 toxic gases were scrutinized by dispersion corrected density functional theory (DFT-D) calculations at PBE-D/DNP level of theory. Specific attention is paid to obtaining insights into the adsorption and sensing features of pristine and M-doped GaNNSs (MGa,N-GaNNS) towards SO2 and NO2 molecules. The energies of adsorption were calculated to be −27.2 kcal mol−1 for SO2-GaNNS and −11.8 kcal mol−1 for NO2-GaNNS complexes. The range of adsorption energies on the M-doped GaNNSs was −8.9 (NO2-ZnGa-GaNNS) to −72.1 (NO2–FeN-GaNNS) and −19.7 (SO2-FeGa-GaNNS) to −51.0 (SO2–FeN-GaNNS) kcal mol−1, indicating that FeN-GaNNS is energetically more favorable than other M-doped GaNNSs for NO2 and SO2 adsorption. The changes in the energy gaps of adsorption complexes revealed that the ZnN-GaNNS and ZnGa-GaNNS could be suitable better for sensing NO2 and SO2 gases, respectively. The present results are helpful not only to understand the adsorption nature of the NO2 and SO2 gases on M-doped GaNNS but also can provide helpful guidance for developing GaN-based sensors.

Deterministic modeling of hybrid nonlinear effects in epsilon-near-zero thin films

In nonlinear optics, significant effort is concentrated on improving the strength and efficiency of interactions; however, experimentally investigating nonlinear materials is a complex, time-consuming, and costly investment. Moreover, it is often challenging to isolate, study, and optimize material parameters in an experiment due to complexities in the growth process. Recently, epsilon-near-zero materials have received a great deal of attention as promising nonlinear optical materials, but like many up-and-coming materials, the ability to explore and optimize their properties has been challenging. Here, we establish a framework to rapidly evaluate the performance of nonlinear epsilon-near-zero materials for both inter- and intraband effects in silico, requiring only an energy–momentum (E–k) diagram, linear optical properties, and experimental conditions. Measured nonlinear reflection and transmission in gallium-doped zinc oxide films are compared to the numerical framework for both intra- and interband excitation to verify accuracy across wavelength and irradiance while two figures of merit (FoMs) are introduced to quickly evaluate the performance of films without a full numerical framework. This capability is used to predict the performance of highly doped gallium nitride, cadmium oxide, zinc oxide, and indium tin oxide films, and efficient intra- and interband operation conditions are identified. Through this numerical framework and the FoMs, the exploration of unstudied epsilon-near-zero materials is enabled without the need for a nonlinear experiment, thereby accelerating the search for more efficient nonlinear materials and excitation conditions.

The Study of Diluted Magnetic Semiconductor: The Case of Manganese Doped Gallium Nitride

The diluted magnetic semiconductor, (Ga, Mn) N has recently attracted intense research interest for the purpose of spintronics application. The material is believed to circumvent the difficulty of combining data processing and mass storage facilities in a single crystal besides solving non-volatility problems. The concentration x, of Mn that substitutes for a fraction of Ga in the compound is thought to contribute a large concentration of magnetic moments and holes. The material studied is focused on dilute magnetic semiconductors (DMS) like <i>Ga_1-XMn<SUB>X</SUB>N</i> that play a key role in semiconductor spintronics. Due to their ferromagnetic properties they can be used in magnetic sensors and as spin injectors. The basic problems for applications are, however, the relatively low Curie temperatures of these systems. Therefore, we focus on the understanding of the magnetic properties and on a reliable calculation of Curie temperatures from first principles. We have developed a theoretical framework for calculating critical temperatures by combining first principles calculations and in terms of the Ruderman–Kittel–Kasuya–Yosida quantum spin model in Green’s function approach. Magnetic properties of the group-III nitride semiconductors are introduced here with basic material parameters (temperature, concentration, heat capacity, etc. Temperature dependencies of the spin wave specific heat, inverse magnetic susceptibility and reduced magnetization are determined. Therefore, the dependence of the Neel temperature on the manganese ion concentration is linear thus for our calculation the highest Neel temperature obtained T=146.3k within the concentration of 0.2.

A DFT study of electronic, magnetic, optical and transport properties of rare earth element (Gd, Sm)-doped GaN material

The main objective of this article is to deal with and establish a new type of transparent conducting material by doping Gallium Nitride (GaN) with rare-earth RE (Gd, Sm) elements. A theoretical study was performed by using the density functional theory (DFT) implemented in WIEN2k code and BoltzTraP package based on semi-classical Boltzmann transport equation (BTE) within constant relaxation time and rigid band approximation (RBA). The application of the modified Becke–Johnson (TB-mBJ) potential has improved the electronic structure, especially the electronic bandgap. Our simulation result matches with other computational results as well. We have compared the total energy of ferromagnetic (FM) and Anti-ferromagnetic (AFM) configurations for the doped system to analyze the magnetic ground state stability. Preferentially the most stable magnetic configuration is found to be ferromagnetic. The low value of formation energy indicates the possibility of the preparation of these materials in the lab. To further compare the results, we have also used the VNL-ATK quantumwise code based on the Linear Combination of Atomic Orbital (LCAO) approach. VNL-ATK incorporate a new functional DFT-1/2 to correct the Kohn–Sham KS eigenvalues around the minima and maxima of the conduction band, and the valence band, respectively, which enhances the bandgap. It shows the high optical absorption and the high electrical conductivity. These characteristics offer that GaN doped with rare earth elements are potential candidates for optoelectronic, solar cell, and spin-based magnetic devices.

Optical properties of neodymium ions in nanoscale regions of gallium nitride: erratum

Wide bandgap semiconductors are increasingly important for bioimaging applications, as they can possess good biocompatibility and host a large range of fluorescent defects spanning the visible to infrared. Gallium nitride is one promising host for photostable fluorophores. In particular, neodymium (Nd)-doped gallium nitride (GaN) shows bright near-infrared fluorescence and narrow room temperature linewidth and is therefore a candidate material for fluorescent probes for bioimaging. To explore the conditions necessary to generate biomarkers based on Nd:GaN, this paper reports the room temperature photoluminescence (PL) properties of small ensembles of Nd ions implanted into the nanoscale regions of GaN epilayers. The minimum volume of Nd-implanted GaN that can be optically detected in this study is about 8×104 nm3 and the minimum detected ensemble of Nd ions is about 4×103, although not all of implanted Nd ions activate as luminescence centers. We show from the PL excitation spectra that the strongest resonant excitation appears at 619 nm, attributed to the 4I9/2 → 4G5/2 (4G7/2) transition in the 4f-shell. We measure the luminescence lifetime to be several tens of microseconds. We also identify the presence of a different excitation mechanism from the resonant excitation when excited below 510 nm (above 2.43 eV).

Optical properties of neodymium ions in nanoscale regions of gallium nitride

Wide bandgap semiconductors are increasingly important for bioimaging applications, as they can possess good biocompatibility and host a large range of fluorescent defects spanning the visible to infrared. Gallium nitride is one promising host for photostable fluorophores. In particular, neodymium (Nd)-doped gallium nitride (GaN) shows bright near-infrared fluorescence and narrow room temperature linewidth and is therefore a candidate material for fluorescent probes for bioimaging. To explore the conditions necessary to generate biomarkers based on Nd:GaN, this paper reports the room temperature photoluminescence (PL) properties of small ensembles of Nd ions implanted into the nanoscale regions of GaN epilayers. The minimum volume of Nd-implanted GaN that can be optically detected in this study is about 8×104 nm3 and the minimum detected ensemble of Nd ions is about 4×103, although not all of implanted Nd ions activate as luminescence centers. We show from the PL excitation spectra that the strongest resonant excitation appears at 619 nm, attributed to the 4I9/2 → 4G5/2 (4G7/2) transition in the 4f-shell. We measure the luminescence lifetime to be several tens of microseconds. We also identify the presence of a different excitation mechanism from the resonant excitation when excited below 510 nm (above 2.43 eV).

Photoluminescence properties of implanted Praseodymium into Gallium Nitride at elevated temperatures

Since Rare-Earth (RE) doped Gallium Nitride (GaN) is expected to be used as electrically driven single photon source at room temperature, low dose RE-ion implantation and their activation as luminescent centers are of interest. This paper reports photoluminescence (PL) properties of Praseodymium (Pr) implanted GaN at different temperatures ranging from room temperature to 1200 °C. All the Pr-implanted GaN samples are thermally annealed after implantation and show strong PL emissions at 650.2 nm and 652.0 nm, originated from 3P0→3F2 transition in 4f-shell of Pr3+ ions. It is shown that the PL intensity originating from Pr3+ ions is reduced as the implantation temperature increases for the Pr-implanted samples annealed at 1200 °C. This result suggests that Pr3+ ions quench due to the formation of complex defects and defect clusters. The effect of high temperature implantation on the recovery of GaN crystallinity is discussed in terms of critical dose and displacement damage.

Spectra of the Gallium Nitride Growth Traps

The energy spectra of growth traps in the epitaxial layers of undoped and doped gallium nitride grown under various technological conditions are analyzed.

Theoretical investigation of nitric oxide adsorption on the surface of pure and metal (Ti, Cr, Fe, Ni and Zn) doped gallium nitride nanosheets

Abstract In this work, the electronic properties of gallium nitride nanosheets (GaNNSs) as a semiconductor can be tuned by transition metals (TM = Ti, Cr, Fe, Ni and Zn) doping for adsorbing of nitric oxide molecule at Grimme-corrected PBE/double numerical plus polarization (DNP) level of theory. Here, five TMs were located instead of Ga or N atoms to increase the adsorption efficiency. The calculated adsorption energies were in the range of −3.36 to −8.81 kcal/mol for pristine GaNNS and −25.50 to −95.92 kcal/mol for TM-doped GaNNS, indicating that TM doping increased the adsorption energy of NO gas. Between the studied complexes, the NO–CrN-GaNNS (−95.92 kcal/mol) displayed considerably enhanced adsorption energy relative to the pure GaNNS (−8.81 kcal/mol). The energy gaps which are manipulated by TM doping decreased in the range of 0.06–1.84 eV upon adsorption of NO gas. Thus, the doped GaNNS could be an excellent candidate for removing NO gas from the environment.